Electronic and magnetic properties of the Mn$_2$CrSn Heusler alloy: first-principles investigations
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 1, pp. 49-55 Cet article a éte moissonné depuis la source Math-Net.Ru

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This work studies the electronic and magnetic properties of the stoichiometric Heusler alloy Mn$_2$CrSn depending on the applied pressure, using density functional theory. It is shown that two magnetic states with a low (LMS) and high (HMS) magnetic moment can exist in the alloy at a smaller and larger unit cell volume, separated by an energy barrier. When a confining pressure of 1 GPa is applied, these states become degenerate in energy. The LMS phase is characterized by pseudo semi-metallic and metallic behavior, while the HMS phase has metallic properties. The magnetic exchange interaction constants, and the Curie temperature in the LMS phase take lower values than in the HMS phase.
Keywords: Heusler alloys, spintronics, exchange interactions, Curie temperature.
Mots-clés : half-metallic ferromagnets
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M. A. Obambi; M. A. Zagrebin; V. D. Buchel'nikov. Electronic and magnetic properties of the Mn$_2$CrSn Heusler alloy: first-principles investigations. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 1, pp. 49-55. http://geodesic.mathdoc.fr/item/VYURM_2024_16_1_a5/

[1] I. Galanakis, K. Özdoǧan, E. Şaş{\i}oǧlu, B. Aktaş, “Doping of Mn$_2$VAl and Mn$_2$VSi Heusler Alloys as a Route to Half-Metallic Anti-Ferromagneism”, Physical Review B, 75:9 (2007), 092407 | DOI

[2] “Design of Compensated Ferrimagnetic Heusler Alloys for Giant Tunable Exchange Bias / A.K. Nayak, M. Nicklas, S. Chadov et al.”, Nature Materials, 14 (2015), 679–684 | DOI

[3] C. Felser, L. Wollmann, S. Chadov et al., “Basics and Prospective of Magnetic Heusler Compounds”, APL Materials, 3 (2015), 041518 | DOI

[4] V.V. Marchenkov, V.Yu. Irkhin, A.A. Semiannikova, “Unusual Kinetic Properties of Usual Heusler Alloys”, J. Supercond Nov. Magn., 35 (2022), 2153–2168 | DOI

[5] G. Kresse, J. Furthmüller, “Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set”, Physical Review B, 54:16 (1996), 11169 | DOI

[6] G. Kresse, D. Joubert, “Kresse, G. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method”, Physical Review B, 59 (1999), 1758 | DOI

[7] H. Ebert, D. Ködderitzsch, J. Minár, “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

[8] J.P. Perdew, K. Burke, M. Ernzerhof, “Generalized Gradient Approximation Made Simple”, Physical Review Letters, 77 (1996), 3865–3868; Erratum, Phys. Rev. Lett., 78 (1997), 1396 | DOI

[9] V.D. Buchelnikov, V.V. Sokolovskiy, O.N. Miroshkina et al., “Prediction of a Heusler Alloy with Switchable Metal-to-Half-Metal Behavior”, Physical Review B, 103:5 (2021), 054414 | DOI

[10] V. Sokolovskiy, M. Zagrebin, D. Baigutlin, V. Buchelnikov, “Ab Initio Prediction of Coexistence of Two Magnetic States in Mn2YSn (Y=Sc, Ti, and V) Heusler Alloys Under Applied Pressure”, Computational Materials Science, 228 (2023), 112365 | DOI

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

[12] M.A. Zagrebin, M.V. Matyunina, A.B. Koshkin et al., “Ab Initio Studies of Phase Transformations in Fe$_{100-x}$Si$_x$”, Physics of the Solid State, 62:5 (2020), 739–743 | DOI