Geodesic
First-principles investigations of reference states of Co$_2$CrIn Heusler alloys
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 11 (2019) no. 1, pp. 59-66 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

In order to identify the reasons for the differences between the available theoretical and experimental values of the total magnetic moment of Co$_2$CrIn Heusler alloy, in this work we studied the effects of various magnetic reference states on the magnetic and electronic properties of the alloys by means of ab initio and Monte Carlo methods. It is shown that the calculated ground state in the L2$_1$ phase is ferromagnetic. However, the values for both lattice parameter and magnetic moment calculated for the ferrimagnetic state, where the Cr atoms are ordered antiferromagnetically, are found to be in good agreement with the available experimental data. It is shown that the half-metallic behavior is realized only in the case of the ferromagnetic order. By using the calculated exchange coupling parameters in the Heisenberg Hamiltonian, the temperature dependences of magnetization were simulated.
Keywords: Heusler alloys, reference states, density of states, exchange parameters. 
@article{VYURM_2019_11_1_a7,
     author = {M. A. Zagrebin and V. V. Sokolovskiy and V. D. Buchelnikov},
     title = {First-principles investigations of reference states of {Co}$_2${CrIn} {Heusler} alloys},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {59--66},
     year = {2019},
     volume = {11},
     number = {1},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2019_11_1_a7/}
}
TY  - JOUR
AU  - M. A. Zagrebin
AU  - V. V. Sokolovskiy
AU  - V. D. Buchelnikov
TI  - First-principles investigations of reference states of Co$_2$CrIn Heusler alloys
JO  - Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
PY  - 2019
SP  - 59
EP  - 66
VL  - 11
IS  - 1
UR  - http://geodesic.mathdoc.fr/item/VYURM_2019_11_1_a7/
LA  - en
ID  - VYURM_2019_11_1_a7
ER  - 
%0 Journal Article
%A M. A. Zagrebin
%A V. V. Sokolovskiy
%A V. D. Buchelnikov
%T First-principles investigations of reference states of Co$_2$CrIn Heusler alloys
%J Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
%D 2019
%P 59-66
%V 11
%N 1
%U http://geodesic.mathdoc.fr/item/VYURM_2019_11_1_a7/
%G en
%F VYURM_2019_11_1_a7
M. A. Zagrebin; V. V. Sokolovskiy; V. D. Buchelnikov. First-principles investigations of reference states of Co$_2$CrIn Heusler alloys. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 11 (2019) no. 1, pp. 59-66. http://geodesic.mathdoc.fr/item/VYURM_2019_11_1_a7/

[1] D. Comtesse, B. Geisler, P. Entel, P. Kratzer, L. Szunyogh, “First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leads”, Phys. Rev. B, 89:9 (2014), 094410 | DOI

[2] C. Felser, G.H. Fecher (eds.), Spintronics: from Materials to Devices, Springer, New York, USA, 2013, 369 pp.

[3] M.A. Zagrebin, V.V. Sokolovskiy, V.D. Buchelnikov, “Electronic and magnetic properties of the Co$_2$-based Heusler compounds under pressure: first-principles and Monte Carlo studies”, Journal of Physics D: Applied Physics, 49:35 (2016), 355004 | DOI

[4] M.A. Zagrebin, V.V. Sokolovskiy, V.D. Buchelnikov, O.O. Pavlukhina, “Effect of structural disorder on the ground state properties of Co2CrAl Heusler alloy”, Physica B, 519 (2017), 82–89 | DOI

[5] S. Wurmehl, G.H. Fecher, C. Felser, “Co$_2$CrIn: A Further Magnetic Heusler Compound”, J. of Chemical Sciences, 61:6 (2006), 749–752

[6] S.H. Aly, R.M. Shabara, “First principles calculation of elastic and magnetic properties of Cr-based full-Heusler alloys”, J. of Magnetism and Magnetic Materials, 360 (2014), 143–147 | DOI

[7] G. Kresse, D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method”, Phys. Rev. B, 59:3 (1999), 1758 | DOI

[8] G. Kresse, J. Furthműller, “Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set”, Phys. Rev. B, 54:16 (1996), 11169–11186 | DOI

[9] H. Ebert, D. Koedderitzsch, J. Minar, “Calculating condensed matter properties using the KKR-Green's function method — recent developments and applications”, Reports on Progress in Physics, 74:9 (2011), 096501 | DOI

[10] J.P. Perdew, K. Burke, M. Ernzerhof, “Generalized gradient approximation made simple”, Phys. Review Lett., 77:18 (1996), 3865–3868 | DOI

[11] H.J. Monkhorst, J.D. Pack, “Special points for Brillonin-zone integrations”, Phys. Rev. B, 13:12 (1976), 5188–5192 | DOI | MR

[12] C.G. Broyden, “A class of methods for solving nonlinear simultaneous equations”, Math. Comp., 19 (1965), 577–593 | DOI | MR | Zbl

[13] W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes in Fortran, Cambridge University Press, Cambridge, United Kingdom, 1992, 963 pp. | MR | Zbl

[14] D.P. Landau, K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, Cambridge University Press, Cambridge, United Kingdom, 2009, 488 pp. | MR | Zbl

[15] P.W. Anderson, “Theory of Magnetic Exchange Interactions: Exchange in Insulators and Semiconductors”, Solid State Physics, 14 (1963), 99–214 | DOI

[16] M.A. Zagrebin, S.A. Derevyanko, V.V. Sokolovskiy, V.D. Buchelnikov, “Complex investigations of phase diagram of Ni-Pt-Mn-Ga Heusler alloys”, Letters on Materials, 8:1 (2018), 21–26 | DOI