Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys
Abuova A. Merali N. Abuova F. Khovaylo V. Sagatov N. Inerbaev T.
November 2022MDPI
Crystals
2022#12Issue 11
First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compound V2FeSi and Fe2VSi in regular ((Formula presented.)) and inverse ((Formula presented.)) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that the (Formula presented.) crystal lattice is energetically more favorable for V2FeSi, while Fe2VSi forms the (Formula presented.) structure. In both cases, the electronic structure of the energetically stable modifications corresponds to half-metallic ferrimagnets. Magnetic properties of energetically favorable structures obey the Slater–Pauling rule. All considered properties of the studied structures are explained within the crystal orbital Hamilton population analysis.
COHP , density functional theory , electronic structure , Heusler alloy , structural ordering
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Department of Technical Physics, International Department of Nuclear Physics, New Materials and Technologies, L.N. Gumilyov, Eurasian National University, Astana, 010008, Kazakhstan
Department of Functional Nanosystems and High-Temperature Materials, National University of Science and Technology “MISIS”, Moscow, 119049, Russian Federation
Laboratory for Thermoelectric Materials and Structures, Belgorod State University, Belgorod, 308015, Russian Federation
Department of Geology and Geophysics, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Department of Technical Physics
Department of Functional Nanosystems and High-Temperature Materials
Laboratory for Thermoelectric Materials and Structures
Department of Geology and Geophysics
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