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Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys. / Abuova, Aisulu; Merali, Nurpeiis; Abuova, Fatima et al.

In: Crystals, Vol. 12, No. 11, 1546, 11.2022.

Research output: Contribution to journal › Article › peer-review

Harvard

Abuova, A, Merali, N, Abuova, F, Khovaylo, V, Sagatov, N & Inerbaev, T 2022, 'Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys', Crystals, vol. 12, no. 11, 1546. https://doi.org/10.3390/cryst12111546

APA

Abuova, A., Merali, N., Abuova, F., Khovaylo, V., Sagatov, N., & Inerbaev, T. (2022). Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys. Crystals, 12(11), [1546]. https://doi.org/10.3390/cryst12111546

Vancouver

Abuova A, Merali N, Abuova F, Khovaylo V, Sagatov N, Inerbaev T. Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys. Crystals. 2022 Nov;12(11):1546. doi: 10.3390/cryst12111546

Author

Abuova, Aisulu ; Merali, Nurpeiis ; Abuova, Fatima et al. / Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys. In: Crystals. 2022 ; Vol. 12, No. 11.

BibTeX

@article{2e3b31f5d238451ca880c877dc48fdfd,
title = "Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys",
abstract = "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.",
keywords = "COHP, density functional theory, electronic structure, Heusler alloy, structural ordering",
author = "Aisulu Abuova and Nurpeiis Merali and Fatima Abuova and Vladimir Khovaylo and Nursultan Sagatov and Talgat Inerbaev",
note = "Funding Information: This work was performed under the grant project AP08855879 “First-principles design of effective magnetostriction materials for practical applications” for 2020–2022 by the Ministry of Education and Science of the Republic of Kazakhstan. One of the authors (VVK) acknowledges the Russian Science Foundation (grant No. 21-42-00035). Publisher Copyright: {\textcopyright} 2022 by the authors.",
year = "2022",
month = nov,
doi = "10.3390/cryst12111546",
language = "English",
volume = "12",
journal = "Crystals",
issn = "2073-4352",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "11",

}

RIS

TY - JOUR

T1 - Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys

AU - Abuova, Aisulu

AU - Merali, Nurpeiis

AU - Abuova, Fatima

AU - Khovaylo, Vladimir

AU - Sagatov, Nursultan

AU - Inerbaev, Talgat

N1 - Funding Information: This work was performed under the grant project AP08855879 “First-principles design of effective magnetostriction materials for practical applications” for 2020–2022 by the Ministry of Education and Science of the Republic of Kazakhstan. One of the authors (VVK) acknowledges the Russian Science Foundation (grant No. 21-42-00035). Publisher Copyright: © 2022 by the authors.

PY - 2022/11

Y1 - 2022/11

N2 - 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.

AB - 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.

KW - COHP

KW - density functional theory

KW - electronic structure

KW - Heusler alloy

KW - structural ordering

UR - http://www.scopus.com/inward/record.url?scp=85141793896&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/7ae46be5-9f1b-35e1-b26a-9280690d9141/

U2 - 10.3390/cryst12111546

DO - 10.3390/cryst12111546

M3 - Article

AN - SCOPUS:85141793896

VL - 12

JO - Crystals

JF - Crystals

SN - 2073-4352

IS - 11

M1 - 1546

ER -

ID: 39370372