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Electronic Properties and Chemical Bonding in V<sub>2</sub>FeSi and Fe<sub>2</sub>VSi Heusler Alloys
oleh: Aisulu Abuova, Nurpeiis Merali, Fatima Abuova, Vladimir Khovaylo, Nursultan Sagatov, Talgat Inerbaev
Format: | Article |
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Diterbitkan: | MDPI AG 2022-10-01 |
Deskripsi
First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compound V<sub>2</sub>FeSi and Fe<sub>2</sub>VSi in regular (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>L</mi><msub><mn>2</mn><mn>1</mn></msub></mrow></semantics></math></inline-formula>) and inverse (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>X</mi><mi>A</mi></mrow></semantics></math></inline-formula>) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>X</mi><mi>A</mi></mrow></semantics></math></inline-formula> crystal lattice is energetically more favorable for V<sub>2</sub>FeSi, while Fe<sub>2</sub>VSi forms the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>L</mi><msub><mn>2</mn><mn>1</mn></msub></mrow></semantics></math></inline-formula> 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.