Structure and Curie temperature of Y 2 Fe 17 x Cr x
|
|
- Douglas Peters
- 6 years ago
- Views:
Transcription
1 Vol. 46 No. 4 SCIENCE IN CHINA (Series G) August 2003 Structure and Curie temperature of Y 2 Fe 17 x Cr x HAO Shiqiang ( ) 1 & CHEN Nanxian ( ) 1,2 1. Department of Physics, Tsinghua University, Beijing , China; 2. Institute of Applied Physics, University of Science and Technology of Beijing, Beijing , China Correspondence should be addressed to Hao Shiqiang ( shiqianghao@mails.tsinghua.edu.cn) Received September 30, 2002 Abstract The structures of Y 2 Fe 17 x Cr x are simulated by the ab initio potentials. The site preferenceofcratominy 2 Fe 17 is evaluated and the order is determined as 4f, 12j, which is close to the experimental result. Based on the site preference behavior, the calculated parameters and the atom sites of Y-Fe-Cr system are studied. The result corresponds well to observed data. Further, the DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory. Keywords: structure determination, site preference, interatomic potentials, Curie temperature, lattice inversion. DOI: /02yw0018 Introducing interstitial atoms and substituting ternary elements [1 2] are useful ways to improve magnetic properties of R 2 Fe 17, since the binary compounds have some defects such as lower Curie temperature and poor magnetocrystalline anisotropy at room temperature. Usually, the Bethe-Slater curve could be used to explain the improvement of Curie temperature. If the distance of Fe pair is shorter than nm, the exchange interaction is negative. Otherwise, the interaction is positive [3]. When the interstitial atom and ternary element (except Si) are introduced into the cell, lattice parameters will increase, thus enhancing positive interaction. As a result, the T C increases [4]. Although the distance-dependent exchange is correlated with the variation of T C in a wide variety of the compounds, this model is too simple to explain the concerned facts. For some compounds T C does not increase as the volume increases. For example, for the Si-substituted compound Ce 2 Fe 17 x Si [5] x, the volume decreases with increasing x, but the Curie temperature T C increases. Jaswal [6] et al. used the spin-fluctuation theory to explain qualitatively the large increase in T C upon the nitrogenation of some Fe-rich compounds. Lately, they [7] used the Heisenberg model and finite-size scaling in Monte Carlo method to calculate the T C quantitatively. In this paper, based on the ab initio potentials, whose validity has been demonstrated by the a series of works [8,9], the site preference of Cr atom and the structure of Y 2 Fe 17 x Cr x are studied. Moreover, by means of the DOS calculation and spin-fluctuation theory, we give a qualitative explanation of the variation of T C. 1 Calculation method At the beginning of the 1980, Carlsson [10] reported that pair potential could be obtained by
2 No. 4 STRUCTURE & CURIE TEMPERATURE OF Y 2Fe 17 xcr x 357 ab initio method, but the expression was indigestible because infinite summations are included in it, each of them containing infinite terms. Different from the above method, Chen s lattice inversion formula based on ab initio cohesive energy [11 13] is a rigid and concise technique for obtaining parameter-free potentials, which can express the inversion coefficients of materials with identical structure concisely and uniformly, making it convenient to analyze them. In our previous works [8,9,11 13],somedetails of the method for obtaining the potentials are given. In this paper, the inverted potentials are expressed as the Morse approximation. The analytic expression of Morse function for potential versus the distance of two atoms is x γ x γ 1 i i 1 R0 2 R0 Φ ( x) = D 0 i e 2 e, where D 0, R 0,andγ are potential parameters. Some important potentials are shown in fig Calculated results 2.1 Binary structure The structures of Y 2 Fe 17 and Y 2 Fe 17 x Cr x are simulated by the energy minimization method, Energy minimization is realized by conjugate gradient methods with the cutoff radius potentials 1.4 nm. To avoid statistic fluctuation, the model is a 3D3D3 supercell with 1026 atoms. In this work the structure stability was tested by many methods including global deformation, high temperature disturbance and atom random shift. The global deformations mean making some operations on the model, such as stretching, compressing, shearing and combinating of these techniques, while atom random shift means moving each atom that deviates from equilibrium position in random direction. The structure is disturbed with random atom shift of 0.05 nm. Each atom can recover its equilibrium position under the interaction of ab initio potentials. For the case of global deformation, the relaxed structure can recover its original form. The calculated results are listed in table 1. Notice that there is no symmetry restriction in the relaxation process. Moreover, the average energy of the unrelaxed structure may be very high. In the energy minimization, many samples can stabilize to a uniform structure. The above results do not reflect temperature effect, and the dynamic properties are neglected. To check the most stable Y 2 Fe 17 structure, the simulated anneal method is applied with NPT ensemble P =0.0001GPaandT = 1200 K. After 10 cycles, the stable Th 2 Ni 17 structure can be found. All this indicates that the structure disturbed to some extent can restore its identical final structure. Fig. 1. Some important interatomic potentials.
3 358 SCIENCE IN CHINA (Series G) Vol. 46 Table 1 Determination of the lattice parameters of Y 2Fe 17 Initial state (unrelaxed) Final state (relaxed) a b c/nm α β γ /deg Energy Energy /evcatom 1 a b c/nm α β γ /deg /evcatom 1 1.5, 1.4, , 90, , 0.848, , 90, , 0.35, , 90, , 0.848, , 90, , 0.848, , 70, , 0.848, , 90, , 0.848, , 68, , 0.848, , 90, , 0.6, , 120, , 0.848, , 90, , 1.2, , 70, , 0.848, , 90, Calculated results show that the distorted system can restore the same final structure. The potentials can be thought of as long range for the restorations of the structure that undergoes global deformation. The process of restoration from the random shift atom model can be thought of as liquid-solid phase transformation. High temperature disturbance embodies the dynamic equilibrium properties at different temperature. It is reasonable, because the potentials inverted from the cohesive energy curves of virtual structures in a large scale reflect not only the characteristics of equilibrium state but also the non-equilibrium properties to some extent. All this indicates that it is effective using ab initio potential to simulate the kinds of rare-earth compounds. 1.2 Site preference In the process, we first substitute Cr atom for Fe in each site with different concentrations and then use energy minimization method to relax the ternary system under the interaction of the potentials. Thus the average energy of final structure can be investigated and compared. The results are shown in fig. 2. To avoid accidental errors, the arithmetic averages are taken for 50 stochastic samples. The symbol I denotes the range of error bar. Fig. 2 shows that Cr atom strongly prefers the 4f sites and medially substitutes for Fe atom in the 12j sites. The order of site preference is 4f, 12j. The behavior of Cr substitution can be explained by the average energy calculated Fig. 2. The dependence of average energy on the content of Cr from interatomic potentials. Fig. 1 shows that element in Y 2Fe 17-xCr x. the potential values are important in the range of 0.23 < r < 0.44 nm. Notice that Φ Fe-Cr (r) intersects Φ Fe-Fe (r) at about r = 0.27nm. When the interatomic distance r < 0.27, Φ Fe-Cr (r) >Φ Fe-Fe (r), so that it is unfavorable for the substitution of Cr atoms for the Fe atoms, and when the distance r >0.27nm,Φ Fe-Cr (r) <Φ Fe-Fe (r) and it is favorable for the substitution. On the other hand, Φ Y-Cr (r) intersects Φ Y-Fe (r) at about r =0.35nm.Whenthe distance r <0.35nm,Φ Y-Cr (r)>φ Y-Fe (r), so that it is unfavorable for the substitution.
4 No. 4 STRUCTURE & CURIE TEMPERATURE OF Y 2Fe 17 xcr x 359 Site No. of Fe (< 0.27 nm) Table 2 No. of Fe ( nm) Preference factors for distinct sites for Fe atoms No. of Y (<0.35 nm) No. of Y ( nm) Number of benefit factors 4f =18 12j =8 12k =5 6g =1 The site preference occupation of the ternary atoms may also be analyzed by the affecting factors in table 2. The first column in table 2 gives the crystal sites in the Th 2 Ni 17 structure, and the second column shows the number of Fe atoms within the sphere centered at the Cr atom and with radius of 0.27nm. Notice that Φ Fe-Cr (r) >Φ Fe-Fe (r) in this range; the more Fe atoms in this range, the more unfavorable energy it has, so there is a negative sign. The third column shows the number of Fe atoms within the range of nm. Here Φ Fe-Cr (r) <Φ Fe-Fe (r); the more Fe atoms in this range, the more favorable energy it has, so there is a positive sign. The fourth column shows the number of Y atoms. Because Φ Y-Cr (r) >Φ Y-Fe (r), it is unfavorable for energy to decrease, so there is a negative sign. With table 2, it is easy to have the preferential occupation sequence. 2.3 Ternary structure of Y 2 Fe 17 x Cr x Now the ab initio potentials are used to check the structure of ternary compound Y 2 Fe 17 x Cr x. For x=1, Y 2 Fe 16 Cr with Cr atom at 4f site is adopted to check the structure stability in the same way. Results show that the structure can be stabilized to Th 2 Ni 17 -type even if it undergoes either global deformation or atom random shift by 0.05 nm. The atom sites of Y 2 Fe 15 Cr 2 are evaluated and compared with different data. The results are listed in table 3. Table 3 shows that the structure of Y 2 Fe 17 x Cr x does not change with the introduction of Cr atom, and the lattice parameters are in good agreement with observed values [14]. So the validity of the ab inito potentials is verified again. Table 3 Comparison between calculated and experimental structure parameters of Y 2 Fe 15 Cr 2 Y 2Fe 17 xcr x Calc. Expt. [14] a/nm c/nm Y (2b) 0,0, , 0, 0.25 Y (2d) 0.37,0.33, /3, 2/3, 0.75 Fe/Cr (4f) 0.333,0.666, /3, 2/3, Fe (12j) 0.329,0.959, , , 0.25 Fe (12k) 0.166,0.21, , , Fe (6g) 0.5,0,0 0.5, 0, Curie temperature of Y 2 Fe 17 x Cr x Based on the site preference of the ternary element of Cr, the densities of states of
5 360 SCIENCE IN CHINA (Series G) Vol. 46 Y 2 Fe 17 x Cr x are calculated by the LMTO (ASA) method [15]. In the process, the s, p, d orbitals are for Y, Fe, Cr. The atom sphere radii are chosen according to Vegard s law. The atomic positions are scaled by the relaxed structure under the ab initio potentials. For the 3d band of Fe atom, the spin-polarized DOS curve has a two-hump structure. The Fermi level E F lies in a valley between the two humps in N - (E F ) curve or near the upper boundary in the 3d + band. In fig. 3, the value of N - (E F ) are almost the same at different Cr contents, but the N + (E F )ofy 2 Fe 16 Cr is 16.79(1/eV), much lower than those of Y 2 Fe 15 Cr 2 and Y 2 Fe 17. Experimental results [14] show that when Cr is substituted in Y 2 Fe 17, the Curie temperature increases from 319 up to 415 K at x =1 and then decreases to 395 K at x =2.Inorder Fig. 3. Spin-polarized density of states for Y 2Fe 17 xcr x.the to explain qualitatively the variation behavior zero of energy represents the Fermi energy. of Y 2 Fe 17 x Cr x, we use the relation of the iron-rich alloys in spin-fluctuation theory of Mohn and Wohlfarth [16] 2 M 0 TC, (1) χ0 where M 0 is the magnetic moment of Fe ion at 0 K and χ 0 is the exchange-enhancement susceptibility χ0 = + 2 I. (2) 2 4µ + B N ( EF) N ( EF) I is the Stoner parameter and µ B is the Bohr magneton. In this paper, as Y 2 Fe 17 x Cr x M 0 are close to each other with x concentration, χ 0 is the dominating factor for the Curie temperature variation according to eq. (2). Furthermore, χ 0 is determined mainly by the quantitative N + (E F )andn - (E F ), since the parameter I depends weakly on the local environment of Fe in the Y-Fe-Cr system. AccordingtotheDOSoftheY 2 Fe 17 x Cr x with different ternary concentrations the total DOS of Y 2 Fe 16 Cr in Fermi level are lower than those of both Y 2 Fe 17 and Y 2 Fe 15 Cr 2 at the corresponding Fermi level. So the Curie temperature of Y 2 Fe 16 Cr must be higher than those of both Y 2 Fe 17 and Y 2 Fe 15 Cr 2, and is close to the experimental value.
6 No. 4 STRUCTURE & CURIE TEMPERATURE OF Y 2Fe 17 xcr x Conclusion Using the ab initio potentials we studied the site preference of Cr atom in Y 2 Fe 17. It is found that Cr atom prefers 4f and 12j sites. Lattice parameters and the atomic sites of ternary compounds are corresponding well to the experimental results. All this validates the ab initio potentials. As a further verification, the DOS of the relaxed structures are calculated and Curie temperature is explained in terms of the spin-fluctuation theory. The ab initio potentials and spin-fluctuation prove to be useful methods for studying this kind of materials and predicting their structures and properties. Acknowledgements This work was supported by Special Funds for Major State Basic Research of China (Grant Nos. G , and G ) and the National Natural Science Foundation of China (Grant No ). References 1. Sun Hong, Coey, J. M. D., Otani, Y. et al., Magnetic properties of a new series of rare-earth iron nitrides: R 2Fe 17N y (y~2.6), J. Phys.: Condens. Matter., 1990, 2: Jacobs, T. H., Buschow, K. H. J., Zhou, G. F. et al., Magnetic interactions in R 2Fe 17-xAl x compounds (R=Ho, Y), J. Magn. Magn. Mater., 1992,116: Gvord, D., Lemaire, R., Magnetic transition and anomalous thermal expansion in R 2Fe 17 compounds, IEEE Trans. Magn., 1974, 10: Gubbens, P. C. M., van der Kraan, A. M., Jacobs, T. N. et al., 57 Fe and 169 Tm Mössbauer effect and magnetic properties of Tm 2Fe 15M 2 (M=Al, Ga, Si), J. Less-Common Met., 1990,159: Middleton, D. P., Buschow, K. H. J., Magnetic properties of Ce 2Fe 17-xSi x compounds, J. Alloys of Compounds, 1994, 206: L1 L2. 6. Jaswal, S. S., Yelon, W. B., Hadjipanayis, G. C. et al., Electronic and magnetic structures of the rare-earth compounds: R 2Fe 17N x, Phys. Rev. Lett., 1991,67(5): Sabiryanov,R.F.,Jaswal,S.S.,Ab initio calculations of the Curie temperature of complex permanent-magnet materials, Phys. Rev. Lett., 1997, 79: Chen, N. X., Shen, J., Su, X. P., Theoretical study on the phase stability, site preference, and lattice parameters for Gd(Fe,T) 12, J. Phys.: Condens. Matter., 2001, 13: Chen, N. X., Hao, S. Q., Wu, Y. et al., Phase stability and site preference of Sm(Fe,T) 12, J. Magn. Magn. Mater., 2001, 233: Carlsson, A. E., Gelatt, C. D., Ehrenreich, H., An ab initio pair potential applied to metals, Philos. Mag. A, 1980, 41: Chen, N. X., Chen, Z. D., Wei, Y. C., Multidimensional inverse lattice problem and a uniformly sampled arithmetic Fourier transform, Phys. Rev. E, 1997, 55: R5 R Chen, N. X., Ren, G. B., Carlsson-Gelatt-Ehrenreich technique and the Möbius inversion theorem, Phys. Rev. B, 1992, 45: Chen, N. X., Ge, X. J., Zhang, W. Q., Atomistic analysis of the field-ion microscopy image Fe 3Al, Phys. Rev. B, 1998, 57: Hao, Y. M., Zhang, P. L., Zhang, J. X. et al., A high-resolution neutron study of Y 2Fe 15Cr 2 at 77K including magnetic properties, J. Phys.: Condens. Matter, 1996, 8: Mohn, P., Wohlfarth, E. P., The Curie temperature of the ferromagnetic transition metals and their compounds, J. Phys. F: Metal Phys., 1987, 17:
Journal of Alloys and Compounds 343 (2002) Nd Zr Fe. a, a,b b. Shi-qiang Hao *, Nan-xian Chen, Jiang Shen
Journal of Alloys and Compounds 4 (2002) 5 59 L www.elsevier.com/ locate/ jallcom Phase stability and site preference of Nd2Fe172xT x (T=V, Ti, Nb) and Nd Zr Fe 22x x 17 a, a,b b Shi-qiang Hao *, Nan-xian
More informationVIRTUAL LATTICE TECHNIQUE AND THE INTERATOMIC POTENTIALS OF ZINC-BLEND-TYPE BINARY COMPOUNDS
Modern Physics Letters B, Vol. 16, Nos. 5 & 6 (2002) 187 194 c World Scientific Publishing Company VIRTUAL LATTICE TECHNIQUE AND THE INTERATOMIC POTENTIALS OF ZINC-BLEND-TYPE BINARY COMPOUNDS LIU YING,
More informationFirst Principles Calculation of Defect and Magnetic Structures in FeCo
Materials Transactions, Vol. 47, No. 11 (26) pp. 2646 to 26 Special Issue on Advances in Computational Materials Science and Engineering IV #26 The Japan Institute of Metals First Principles Calculation
More informationMagnetic properties of spherical fcc clusters with radial surface anisotropy
Magnetic properties of spherical fcc clusters with radial surface anisotropy D. A. Dimitrov and G. M. Wysin Department of Physics Kansas State University Manhattan, KS 66506-2601 (December 6, 1994) We
More informationMoldavian Journal of the Physical Sciences, N2, 2002
Moldavian Journal of the Physical Sciences, N2, 2 LCTRONIC STRUCTURS AND MAGNTIC PROPRTIS O R n+1 Co n+ 2n (n=, 1, 2, and ) COMPOUNDS WITH R=Y AND P. Vlaic,. urzo aculty of Physics, abes-olyai University,
More informationN. Gonzalez Szwacki and Jacek A. Majewski Faculty of Physics, University of Warsaw, ul. Hoża 69, Warszawa, Poland
Ab initio studies of Co 2 FeAl 1-x Si x Heusler alloys N. Gonzalez Szwacki and Jacek A. Majewski Faculty of Physics, University of Warsaw, ul. Hoża 69, 00-681 Warszawa, Poland Abstract We present results
More informationThe Magnetic Properties of Superparamagnetic Particles by a Monte Carlo Method
The Magnetic Properties of Superparamagnetic Particles by a Monte Carlo Method D. A. Dimitrov and G. M. Wysin Department of Physics Kansas State University Manhattan, KS 6656-261 (June 19, 1996) We develop
More informationFe Co Si. Fe Co Si. Ref. p. 59] d elements and C, Si, Ge, Sn or Pb Alloys and compounds with Ge
Ref. p. 59] 1.5. 3d elements and C, Si, Ge, Sn or Pb 7 1.75 1.50 Co Si 0.8 0. 3.50 3.5 Co Si 0.8 0. H cr Magnetic field H [koe] 1.5 1.00 0.75 0.50 0.5 C C IF "A" P Frequency ωγ / e [koe] 3.00.75.50.5.00
More informationMagnetic properties and magnetic entropy changes of La 1 x Pr x Fe 11.5 Si 1.5 compounds with 0 x 0.5
Vol 16 No 12, December 2007 c 2007 Chin. Phys. Soc. 1009-1963/2007/16(12)/3848-05 Chinese Physics and IOP Publishing Ltd Magnetic properties and magnetic entropy changes of La 1 x Pr x Fe 11.5 Si 1.5 compounds
More informationarxiv:cond-mat/ v1 [cond-mat.mtrl-sci] 13 Nov 2003
1. 14 August 1996 (final accepted version arxiv:cond-mat/0311297v1 [cond-mat.mtrl-sci] 13 Nov 2003 2. Non-collinear magnetism in distorted perovskite compounds 3. I.V.Solovyev a,, N.Hamada b, K.Terakura
More informationSupporting Information
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 Supporting Information Metal-Free Half-Metallicity in a High Energy Phase
More information复习题. 2 Calculate the intensity of magnetic field in the air gap of the magnetic circuit shown in the figure. Use the values N=200,
复习题 1 Calculate the magnetic moment of a sphere of radius R made from a magnetic material with magnetic susceptibility, when it is magnetized by an external magnetic field H. How is the value of the moment
More informationX-Ray and Mössbauer Spectra and Electronic Structure of ScFe 2 Si 2 Compound
Journal of Materials Science and Engineering B 5 (1-2) (2015) 42-49 doi: 10.17265/2161-6221/2015.1-2.004 D DAVID PUBLISHING X-Ray and Mössbauer Spectra and Electronic Structure of ScFe 2 Si 2 Compound
More informationMagnetism. Andreas Wacker Mathematical Physics Lund University
Magnetism Andreas Wacker Mathematical Physics Lund University Overview B=μ0(H+M) B: Magnetic field (T), satisfies div B=0 M: Magnetization (density of magnetic moments) H: H-field (A/m), satisfies curl
More informationLecture contents. Magnetic properties Diamagnetism Band paramagnetism Atomic paramagnetism Ferromagnetism. Molecular field theory Exchange interaction
1 Lecture contents Magnetic properties Diamagnetism and paramagnetism Atomic paramagnetism Ferromagnetism Molecular field theory Exchange interaction NNSE 58 EM Lecture #1 [SI] M magnetization or magnetic
More informationCHAPTER 2 MAGNETISM. 2.1 Magnetic materials
CHAPTER 2 MAGNETISM Magnetism plays a crucial role in the development of memories for mass storage, and in sensors to name a few. Spintronics is an integration of the magnetic material with semiconductor
More informationEFFECTIVE MAGNETIC HAMILTONIANS: ab initio determination
ICSM212, Istanbul, May 3, 212, Theoretical Magnetism I, 17:2 p. 1 EFFECTIVE MAGNETIC HAMILTONIANS: ab initio determination Václav Drchal Institute of Physics ASCR, Praha, Czech Republic in collaboration
More informationAn EAM potential for the dynamical simulation of Ni-Al alloys
J. At. Mol. Sci. doi: 10.4208/jams.022310.031210a Vol. 1, No. 3, pp. 253-261 August 2010 An EAM potential for the dynamical simulation of Ni-Al alloys Jian-Hua Zhang, Shun-Qing Wu, Yu-Hua Wen, and Zi-Zhong
More informationSupporting information. Realizing Two-Dimensional Magnetic Semiconductors with. Enhanced Curie Temperature by Antiaromatic Ring Based
Supporting information Realizing Two-Dimensional Magnetic Semiconductors with Enhanced Curie Temperature by Antiaromatic Ring Based Organometallic Frameworks Xingxing Li and Jinlong Yang* Department of
More informationSupplementary Figure 1 Representative sample of DW spin textures in a
Supplementary Figure 1 Representative sample of DW spin textures in a Fe/Ni/W(110) film. (a) to (d) Compound SPLEEM images of the Fe/Ni/W(110) sample. As in Fig. 2 in the main text, Fe thickness is 1.5
More informationElectrical Resistance of Ferromagnetic Metals. 1. Introduction. Tadao KASUYA. Physical Institute, Nagoya University, Nagoya
58 Progress of Theoretical Physics, Vol. 16, No. 1, July 1956 Electrical Resistance of Ferromagnetic Metals Tadao KASUYA Physical Institute, Nagoya University, Nagoya (Received February 13, 1956) In ferromagnetic
More informationMagnetism at finite temperature: molecular field, phase transitions
Magnetism at finite temperature: molecular field, phase transitions -The Heisenberg model in molecular field approximation: ferro, antiferromagnetism. Ordering temperature; thermodynamics - Mean field
More informationElectronic Structure of CsCl-Type Transition Metal Alloys
2119 Progress of Theoretical Physics, Vol. 48, No. 6B, December 1972 Electronic Structure of CsCl-Type Transition Metal Alloys Jiro YAMASHTA and Setsuro ASANO nstitute for Solid State Physics, University
More informationFinite-temperature magnetism of ultrathin lms and nanoclusters PhD Thesis Booklet. Levente Rózsa Supervisor: László Udvardi
Finite-temperature magnetism of ultrathin lms and nanoclusters PhD Thesis Booklet Levente Rózsa Supervisor: László Udvardi BME 2016 Background of the research Magnetic materials continue to play an ever
More informationInfluence of tetragonal distortion on the topological electronic structure. of the half-heusler compound LaPtBi from first principles
Influence of tetragonal distortion on the topological electronic structure of the half-heusler compound LaPtBi from first principles X. M. Zhang, 1,3 W. H. Wang, 1, a) E. K. Liu, 1 G. D. Liu, 3 Z. Y. Liu,
More informationThe electronic structure of materials 1
Quantum mechanics 2 - Lecture 9 December 18, 2013 1 An overview 2 Literature Contents 1 An overview 2 Literature Electronic ground state Ground state cohesive energy equilibrium crystal structure phase
More informationELECTRONIC AND MAGNETIC PROPERTIES OF BERKELIUM MONONITRIDE BKN: A FIRST- PRINCIPLES STUDY
ELECTRONIC AND MAGNETIC PROPERTIES OF BERKELIUM MONONITRIDE BKN: A FIRST- PRINCIPLES STUDY Gitanjali Pagare Department of Physics, Sarojini Naidu Govt. Girls P. G. Auto. College, Bhopal ( India) ABSTRACT
More informationImpact of magnetism upon chemical interactions in Fe alloys
Impact of magnetism upon chemical interactions in Fe alloys A.V. Ruban KTH, Stockholm 2009 M. Ohr, 1985 (Pettifor) C. Wolverton, 2005 Multi-scale engineering design FEM CAD-CAM Engineering design Density
More informationCalculation of thermal expansion coefficient of Fe3Al with the addition of transition metal elements Abstract Introduction Methodology
Calculation of thermal expansion coefficient of Fe Al with the addition of transition metal elements Tatiana Seletskaia, Leonid Muratov, Bernard Cooper, West Virginia University, Physics Departement, Hodges
More informationJ 12 J 23 J 34. Driving forces in the nano-magnetism world. Intra-atomic exchange, electron correlation effects: Inter-atomic exchange: MAGNETIC ORDER
Driving forces in the nano-magnetism world Intra-atomic exchange, electron correlation effects: LOCAL (ATOMIC) MAGNETIC MOMENTS m d or f electrons Inter-atomic exchange: MAGNETIC ORDER H exc J S S i j
More informationMaterial Science II. d Electron systems
Material Science II. d Electron systems 1. Electronic structure of transition-metal ions (May 23) 2. Crystal structure and band structure (June 13) 3. Mott s (June 20) 4. Metal- transition (June 27) 5.
More informationLattice Expansion of (Ga,Mn)As: The Role of Substitutional Mn and of the Compensating Defects
Vol. 108 (2005) ACTA PHYSICA POLONICA A No. 5 Proceedings of the XXXIV International School of Semiconducting Compounds, Jaszowiec 2005 Lattice Expansion of (Ga,Mn)As: The Role of Substitutional Mn and
More informationSTUDY ON CORROSION P HENOMENA OF STEELS IN PB-BI FLOW
11 th International Conference on Nuclear Engineering Tokyo, JAPAN, April -3, 3 ICONE11-36375 STUDY ON CORROSION P HENOMENA OF STEELS IN PB-BI FLOW Yingxia Qi Research Laboratory for Nuclear Reactors Tokyo
More informationConductivity of a disordered ferromagnetic monoatomic film
Materials Science-Poland, Vol. 6, No. 4, 008 Conductivity of a disordered ferromagnetic monoatomic film A. PAJA *, B. J. SPISAK Faculty of Physics and Applied Computer Science, AGH University of Science
More informationMagnetism in Condensed Matter
Magnetism in Condensed Matter STEPHEN BLUNDELL Department of Physics University of Oxford OXFORD 'UNIVERSITY PRESS Contents 1 Introduction 1.1 Magnetic moments 1 1 1.1.1 Magnetic moments and angular momentum
More informationInstitute of Physics ASCR, Na Slovance 2, Prague, Czech Republic
Mat. Res. Soc. Symp. Proc. Vol. 802 2004 Materials Research Society DD6.10.1 Pressure Dependence of Magnetic States of UGe 2 Alexander B. Shick 1, Václav Janiš 1, Václav Drchal 1 and Warren E. Pickett
More informationTransition Elements. pranjoto utomo
Transition Elements pranjoto utomo Definition What is transition metal? One of which forms one or more stable ions which have incompletely filled d orbitals. 30Zn? Definition Zink is not transition elements
More informationMagnetism and Hall effect of the Heusler alloy Co 2 ZrSn synthesized by melt-spinning process
Journal of Magnetism and Magnetic Materials 299 (2006) 255 259 www.elsevier.com/locate/jmmm Magnetism and Hall effect of the Heusler alloy Co 2 ZrSn synthesized by melt-spinning process Wei Zhang a, Zhengnan
More informationPreface Introduction to the electron liquid
Table of Preface page xvii 1 Introduction to the electron liquid 1 1.1 A tale of many electrons 1 1.2 Where the electrons roam: physical realizations of the electron liquid 5 1.2.1 Three dimensions 5 1.2.2
More informationElectromagnetism II. Instructor: Andrei Sirenko Spring 2013 Thursdays 1 pm 4 pm. Spring 2013, NJIT 1
Electromagnetism II Instructor: Andrei Sirenko sirenko@njit.edu Spring 013 Thursdays 1 pm 4 pm Spring 013, NJIT 1 PROBLEMS for CH. 6 http://web.njit.edu/~sirenko/phys433/phys433eandm013.htm Can obtain
More informationCHAPTER 6. ELECTRONIC AND MAGNETIC STRUCTURE OF ZINC-BLENDE TYPE CaX (X = P, As and Sb) COMPOUNDS
143 CHAPTER 6 ELECTRONIC AND MAGNETIC STRUCTURE OF ZINC-BLENDE TYPE CaX (X = P, As and Sb) COMPOUNDS 6.1 INTRODUCTION Almost the complete search for possible magnetic materials has been performed utilizing
More informationThe mechanism of antiferromagnetism in chromium
HOME SEARCH PACS & MSC JOURNALS ABOUT CONTACT US The mechanism of antiferromagnetism in chromium This article has been downloaded from IOPscience. Please scroll down to see the full text article. 1998
More informationIntroduction to spin and spin-dependent phenomenon
Introduction to spin and spin-dependent phenomenon Institut für Theoretische Physik Freie Universität Berlin, Germany and Fritz Haber Institute of the Max Planck Society, Berlin, Germany. May 16th, 2007
More informationElectronic, magnetic and spectroscopic properties of free Fe clusters
Electronic, magnetic and spectroscopic properties of free Fe clusters O. Šipr 1, M. Košuth 2, J. Minár 2, S. Polesya 2 and H. Ebert 2 1 Institute of Physics, Academy of Sciences of the Czech Republic,
More informationEnergy based stochastic model for temperature dependent behavior of ferromagnetic materials
Energy based stochastic model for temperature dependent behavior of ferromagnetic materials S. Sah 1 1, a) and J. Atulasimha 1 Department of Mechanical and Nuclear Engineering, Virginia Commonwealth University,
More informationCollective Effects. Equilibrium and Nonequilibrium Physics
Collective Effects in Equilibrium and Nonequilibrium Physics: Lecture 3, 3 March 2006 Collective Effects in Equilibrium and Nonequilibrium Physics Website: http://cncs.bnu.edu.cn/mccross/course/ Caltech
More informationSpin Cut-off Parameter of Nuclear Level Density and Effective Moment of Inertia
Commun. Theor. Phys. (Beijing, China) 43 (005) pp. 709 718 c International Academic Publishers Vol. 43, No. 4, April 15, 005 Spin Cut-off Parameter of Nuclear Level Density and Effective Moment of Inertia
More informationPhysics 127b: Statistical Mechanics. Landau Theory of Second Order Phase Transitions. Order Parameter
Physics 127b: Statistical Mechanics Landau Theory of Second Order Phase Transitions Order Parameter Second order phase transitions occur when a new state of reduced symmetry develops continuously from
More informationOrbital correlation and magnetocrystalline anisotropy in one-dimensional transition-metal systems
PHYSICAL REVIEW B VOLUME 60, NUMBER 13 1 OCTOBER 1999-I Orbital correlation and magnetocrystalline anisotropy in one-dimensional transition-metal systems Lei Zhou Dingsheng Wang and Institute of Physics,
More informationIgor A. Abrikosov Department of Physics, Chemistry, and Biology (IFM), Linköping University, Sweden
Correlation between electronic structure, magnetism and physical properties of Fe-Cr alloys: ab initio modeling Igor A. Abrikosov Department of Physics, Chemistry, and Biology (IFM), Linköping University,
More informationThe broad topic of physical metallurgy provides a basis that links the structure of materials with their properties, focusing primarily on metals.
Physical Metallurgy The broad topic of physical metallurgy provides a basis that links the structure of materials with their properties, focusing primarily on metals. Crystal Binding In our discussions
More informationEarth Materials I Crystal Structures
Earth Materials I Crystal Structures Isotopes same atomic number, different numbers of neutrons, different atomic mass. Ta ble 1-1. Su mmar y of quantu m num bers Name Symbol Values Principal n 1, 2,
More informationSupplementary Information for. Universal elastic-hardening-driven mechanical instability in α-quartz and quartz. homeotypes under pressure
Supplementary Information for Universal elastic-hardening-driven mechanical instability in α-quartz and quartz homeotypes under pressure Juncai Dong, Hailiang Zhu, and Dongliang Chen * Beijing Synchrotron
More informationμ (vector) = magnetic dipole moment (not to be confused with the permeability μ). Magnetism Electromagnetic Fields in a Solid
Magnetism Electromagnetic Fields in a Solid SI units cgs (Gaussian) units Total magnetic field: B = μ 0 (H + M) = μ μ 0 H B = H + 4π M = μ H Total electric field: E = 1/ε 0 (D P) = 1/εε 0 D E = D 4π P
More informationElectronic structure of U 5 Ge 4
Materials Science-Poland, Vol. 25, No. 2, 2007 Electronic structure of U 5 Ge 4 A. SZAJEK * Institute of Molecular Physics, Polish Academy of Sciences, ul. Smoluchowskiego 17, 60-179 Poznań, Poland U 5
More informationSupporting Information
Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2015 Supporting Information Single Layer Lead Iodide: Computational Exploration of Structural, Electronic
More informationMagnetism (FM, AFM, FSM)
Magnetism (FM, AFM, FSM) Karlheinz Schwarz Institute of Materials Chemistry TU Wien Localized vs. itinerant systems In localized systems (e.g. some rare earth) the magnetism is mainly governed by the atom
More informationExamples of Lifshitz topological transition in interacting fermionic systems
Examples of Lifshitz topological transition in interacting fermionic systems Joseph Betouras (Loughborough U. Work in collaboration with: Sergey Slizovskiy (Loughborough, Sam Carr (Karlsruhe/Kent and Jorge
More informationParamagnetism and Diamagnetism. Paramagnets (How do paramagnets differ fundamentally from ferromagnets?)
Paramagnetism and Diamagnetism Paramagnets (How do paramagnets differ fundamentally from ferromagnets?) The study of paramagnetism allows us to investigate the atomic magnetic moments of atoms almost in
More informationElastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals
PHYSICAL REVIEW B 70, 214113 (2004) Elastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals Sang Kyu Kwak and David A. Kofke Department of Chemical and Biological
More informationShape Coexistence and Band Termination in Doubly Magic Nucleus 40 Ca
Commun. Theor. Phys. (Beijing, China) 43 (2005) pp. 509 514 c International Academic Publishers Vol. 43, No. 3, March 15, 2005 Shape Coexistence and Band Termination in Doubly Magic Nucleus 40 Ca DONG
More informationAnisotropic Magnetic Structures in Iron-Based Superconductors
Anisotropic Magnetic Structures in Iron-Based Superconductors Chi-Cheng Lee, Weiguo Yin & Wei Ku CM-Theory, CMPMSD, Brookhaven National Lab Department of Physics, SUNY Stony Brook Another example of SC
More informationarxiv:cond-mat/ v1 [cond-mat.mtrl-sci] 6 Apr 2000
Electronic Structure and Magnetism of Equiatomic FeN Y. Kong Department of Physics & The Applied Magnetics Laboratory of the Ministry of Education, Lanzhou University, 73 Lanzhou, China Max-Planck-Institut
More informationStructure and magnetic transition of LaFe 13 x Si x compounds
INSTITUTE OF PHYSICSPUBLISHING JOURNAL OFPHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) 7385 7394 PII: S0953-8984(03)65192-1 Structure and magnetic transition of LaFe 13 x Si x compounds
More informationarxiv:cond-mat/ v1 1 Dec 1999
Impurity relaxation mechanism for dynamic magnetization reversal in a single domain grain Vladimir L. Safonov and H. Neal Bertram Center for Magnetic Recording Research, University of California San arxiv:cond-mat/9912014v1
More informationElectron Correlation
Series in Modern Condensed Matter Physics Vol. 5 Lecture Notes an Electron Correlation and Magnetism Patrik Fazekas Research Institute for Solid State Physics & Optics, Budapest lb World Scientific h Singapore
More informationLattice inversion for interionic pair potentials
JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 9 1 MARCH 2003 Lattice inversion for interionic pair potentials Shuo Zhang a) Department of Physics, Tsinghua University, 100084, Beijing, China and National
More informationBand calculations: Theory and Applications
Band calculations: Theory and Applications Lecture 2: Different approximations for the exchange-correlation correlation functional in DFT Local density approximation () Generalized gradient approximation
More informationOptimized Effective Potential method for non-collinear Spin-DFT: view to spin-dynamics
Optimized Effective Potential method for non-collinear Spin-DFT: view to spin-dynamics Sangeeta Sharma 1,2, J. K. Dewhurst 3, C. Ambrosch-Draxl 4, S. Pittalis 2, S. Kurth 2, N. Helbig 2, S. Shallcross
More informationNUMERICAL CALCULATION OF THE ELECTRON MOBILITY IN GaAs SEMICONDUCTOR UNDER WEAK ELECTRIC FIELD APPLICATION
International Journal of Science, Environment and Technology, Vol. 1, No 2, 80-87, 2012 NUMERICAL CALCULATION OF THE ELECTRON MOBILITY IN GaAs SEMICONDUCTOR UNDER WEAK ELECTRIC FIELD APPLICATION H. Arabshahi,
More informationThe Mott Metal-Insulator Transition
Florian Gebhard The Mott Metal-Insulator Transition Models and Methods With 38 Figures Springer 1. Metal Insulator Transitions 1 1.1 Classification of Metals and Insulators 2 1.1.1 Definition of Metal
More informationMagnetic Materials. The inductor Φ B = LI (Q = CV) = L I = N Φ. Power = VI = LI. Energy = Power dt = LIdI = 1 LI 2 = 1 NΦ B capacitor CV 2
Magnetic Materials The inductor Φ B = LI (Q = CV) Φ B 1 B = L I E = (CGS) t t c t EdS = 1 ( BdS )= 1 Φ V EMF = N Φ B = L I t t c t B c t I V Φ B magnetic flux density V = L (recall I = C for the capacitor)
More informationSelf-compensating incorporation of Mn in Ga 1 x Mn x As
Self-compensating incorporation of Mn in Ga 1 x Mn x As arxiv:cond-mat/0201131v1 [cond-mat.mtrl-sci] 9 Jan 2002 J. Mašek and F. Máca Institute of Physics, Academy of Sciences of the CR CZ-182 21 Praha
More informationThe effect of the spatial correlation length in Langevin. micromagnetic simulations
F043, version 1, 30 May 2001 The effect of the spatial correlation length in Langevin micromagnetic simulations V. Tsiantos a, W. Scholz a, D. Suess a, T. Schrefl a, J. Fidler a a Institute of Applied
More informationSUPPLEMENTARY NOTE 1: ANISOTROPIC MAGNETORESISTANCE PHE-
SUPPLEMENTARY NOTE 1: ANISOTROPIC MAGNETORESISTANCE PHE- NOMENOLOGY In the main text we introduce anisotropic magnetoresistance (AMR) in analogy to ferromagnets where non-crystalline and crystalline contributions
More informationSpin Superfluidity and Graphene in a Strong Magnetic Field
Spin Superfluidity and Graphene in a Strong Magnetic Field by B. I. Halperin Nano-QT 2016 Kyiv October 11, 2016 Based on work with So Takei (CUNY), Yaroslav Tserkovnyak (UCLA), and Amir Yacoby (Harvard)
More informationExchange-induced negative-u charge order in N-doped WO 3 : A spin-peierls-like system
Exchange-induced negative-u charge order in N-doped WO 3 : A spin-peierls-like system Muhammad N. Huda,*, Yanfa Yan, Su-Huai Wei, and Mowafak M. Al-Jassim National Renewable Energy Laboratory, Golden,
More informationStudy on Magnetic Properties of Vermiculite Intercalation compounds
Study on Magnetic Properties of Vermiculite Intercalation compounds M. Suzuki and I.S. Suzuki Department of Physics, State University of New York at Binghamton (October, ) I. INTRODUCTION In recent years
More informationMonte Carlo Study of Planar Rotator Model with Weak Dzyaloshinsky Moriya Interaction
Commun. Theor. Phys. (Beijing, China) 46 (2006) pp. 663 667 c International Academic Publishers Vol. 46, No. 4, October 15, 2006 Monte Carlo Study of Planar Rotator Model with Weak Dzyaloshinsky Moriya
More informationJim Freericks (Georgetown University) Veljko Zlatic (Institute of Physics, Zagreb)
Theoretical description of the hightemperature phase of YbInCu 4 and EuNi 2 (Si 1-x Ge x ) 2 Jim Freericks (Georgetown University) Veljko Zlatic (Institute of Physics, Zagreb) Funding: National Science
More informationSimulation of the NMR Second Moment as a Function of Temperature in the Presence of Molecular Motion. Application to (CH 3
Simulation of the NMR Second Moment as a Function of Temperature in the Presence of Molecular Motion. Application to (CH 3 ) 3 NBH 3 Roman Goc Institute of Physics, A. Mickiewicz University, Umultowska
More informationMagnetic moment of iron in metallic environments
PHYSICAL REVIEW B VOLUME 61, NUMBER 1 1 JANUARY 2000-I Magnetic moment of iron in metallic environments G. W. Fernando Department of Physics, U-46, University of Connecticut, Storrs, Connecticut 06269;
More information* Theoretische Physik II, Universitat Dortmund, Dortmund, Germany
JOURNAL DE PHYSIQUE IV Colloque C8, suppl6ment au Journal de Physique III, Volume 5, dkembre 1995 Structural Phase Transformation and Phonon Softening in Iron-Based Alloys H.C. Herper, E. Hoffmann, P.
More informationElectronic structure, magnetic structure, and metalatom site preferences in CrMnAs
Graduate Theses and Dissertations Graduate College 2013 Electronic structure, magnetic structure, and metalatom site preferences in CrMnAs Laura Christine Lutz Iowa State University Follow this and additional
More informationPHYSICS 4750 Physics of Modern Materials Chapter 8: Magnetic Materials
PHYSICS 475 Physics of Modern Materials Chapter 8: Magnetic Materials 1. Atomic Magnetic Dipole Moments A magnetic solid is one in which at least some of the atoms have a permanent magnetic dipole moment
More informationMagnetic systems for refrigeration & thermometry
Magnetic systems for refrigeration & thermometry * Paramagnetic salts * * Hyperfine enhanced systems * * Nuclear spins * Magnetic moments can be aligned by external magnetic field Thermal disorder counteracts
More informationNon-collinear OEP for solids: SDFT vs CSDFT
Non-collinear OEP for solids: SDFT vs Sangeeta Sharma 1,2, J. K. Dewhurst 3 S. Pittalis 2, S. Kurth 2, S. Shallcross 4 and E. K. U. Gross 2 1. Fritz-Haber nstitut of the Max Planck Society, Berlin, Germany
More informationCurie temperatures of fcc and bcc nickel and permalloy: Supercell and Green s function methods
Curie temperatures of fcc and bcc nickel and permalloy: Supercell and Green s function methods P. Yu and X. F. Jin*, Surface Physics Laboratory, Fudan University, Shanghai 200433, China J. Kudrnovský Institute
More informationInfluence of Size on the Properties of Materials
Influence of Size on the Properties of Materials M. J. O Shea Kansas State University mjoshea@phys.ksu.edu If you cannot get the papers connected to this work, please e-mail me for a copy 1. General Introduction
More informationElectronic structure of Ce 2 Rh 3 Al 9
Materials Science-Poland, Vol. 24, No. 3, 2006 Electronic structure of Ce 2 Rh 3 Al 9 J. GORAUS 1*, A. ŚLEBARSKI 1, J. DENISZCZYK 2 1 Institute of Physics, University of Silesia, ul. Bankowa 12, 40-007
More informationMagnetism. Ram Seshadri MRL 2031, x6129, Some basics:
Magnetism Ram Seshadri MRL 2031, x6129, seshadri@mrl.ucsb.edu Some basics: A magnet is associated with magnetic lines of force, and a north pole and a south pole. he lines of force come out of the north
More informationDamping of magnetization dynamics
Damping of magnetization dynamics Andrei Kirilyuk! Radboud University, Institute for Molecules and Materials, Nijmegen, The Netherlands 1 2 Landau-Lifshitz equation N Heff energy gain:! torque equation:
More informationPotentials, periodicity
Potentials, periodicity Lecture 2 1/23/18 1 Survey responses 2 Topic requests DFT (10), Molecular dynamics (7), Monte Carlo (5) Machine Learning (4), High-throughput, Databases (4) NEB, phonons, Non-equilibrium
More informationElectronic structure of correlated electron systems. Lecture 2
Electronic structure of correlated electron systems Lecture 2 Band Structure approach vs atomic Band structure Delocalized Bloch states Fill up states with electrons starting from the lowest energy No
More informationTHE MAGNETO-OPTICAL PROPERTIES OF HEUSLER ALLOYS OF THE TYPE Coz_xCuxMnSn
Philips J. Res. 42, 429-434, 1987 R 1165 THE MAGNETO-OPTICAL PROPERTIES OF HEUSLER ALLOYS OF THE TYPE Coz_xCuxMnSn by P.P.J. VAN ENGE~EN and K.H.J. BUSCHOW Philips Research Laboratories, 56 JA Eindhoven,
More informationarxiv: v1 [cond-mat.mtrl-sci] 15 Jan 2008
New High-T c Half-Heusler Ferromagnets NiMnZ (Z = Si, P, Ge, As) Van An DINH and Kazunori Sato and Hiroshi Katayama-Yoshida The Institute of Scientific and Industrial Research, Osaka University, Mihogaoka
More informationThe mixed-spins 1/2 and 3/2 Blume Capel model with a random crystal field
The mixed-spins 1/2 and 3/2 Blume Capel model with a random crystal field Erhan Albayrak Erciyes University, Department of Physics, 38039, Kayseri, Turkey (Received 25 August 2011; revised manuscript received
More informationLinear relation between Heisenberg exchange and interfacial Dzyaloshinskii Moriya interaction in metal films
Linear relation between Heisenberg exchange and interfacial Dzyaloshinskii Moriya interaction in metal films Hans T. Nembach, Justin M. Shaw, Mathias Weiler*, Emilie Jué and Thomas J. Silva Electromagnetics
More informationSupporting Information. First-Principles Study: Tuning the Redox Behavior of Li-Rich
Supporting Information First-Principles Study: Tuning the Redox Behavior of Li-Rich Layered Oxides by Chlorine Doping Huijun Yan 1, Biao Li 1, Zhen Yu 2, Wangsheng Chu 2, Dingguo Xia 1* 1 Beijing Key Laboratory
More informationHalf-metallicity in Rhodium doped Chromium Phosphide: An ab-initio study
Half-metallicity in Rhodium doped Chromium Phosphide: An ab-initio study B. Amutha 1,*, R. Velavan 1 1 Department of Physics, Bharath Institute of Higher Education and Research (BIHER), Bharath University,
More information