Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found t...
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| Дата: | 2018 |
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| Автори: | , , , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2018
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/157469 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ. |
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irk-123456789-1574692019-06-21T01:28:59Z Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1µB and 2µB in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. Структурнi, електроннi та магнiтнi властивостi напiв-Гойслерiвських сполук XVSb (X = Fe, Co i Ni) дослiджено з використанням теорiї функцiоналу густини разом з узагальненим градiєнтним наближенням (GGA) та Тран-Блаха модифiкованим Беке-Джонсон (TB-mBJ) наближенням обмiнного потенцiалу. Встановлено, що напiвметалiчнi щiлини загалом достатньо розширенi за рахунок mBJ у порiвняннi з наближенням GGA. Магнiтнi властивостi XVSb (X = Fe, Co i Ni) добре визначенi в межах mBJ при точному цiлому значеннi магнiтного моменту. Ширина заборонених зон, отримана з TB-mBJ, добре узгоджується з наявними теоретичними даними. FeVSb проявляє напiвпровiдниковий характер. CoVSb i NiVSb показують напiвметалiчну поведiнку при сумарному магнiтному моментi 1µB i 2µB, що добре узгоджується з правилом Слейтера-Паулiнга. Видається, що цi сплави є потенцiйними кандидатами для використання у спiнтронних пристроях. 2018 Article Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ. 1607-324X PACS: 71.22.+i, 72.25.-b, 75.75.-c DOI:10.5488/CMP.21.43705 arXiv:1812.08559 http://dspace.nbuv.gov.ua/handle/123456789/157469 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha
modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are
generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb
(X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps
given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor
nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1µB and 2µB in
good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. |
| format |
Article |
| author |
Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. |
| spellingShingle |
Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds Condensed Matter Physics |
| author_facet |
Mokhtari, M. Dahmane, F. Benabdellah, G. Zekri, L. Benalia, S Zekri, N. |
| author_sort |
Mokhtari, M. |
| title |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds |
| title_short |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds |
| title_full |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds |
| title_fullStr |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds |
| title_full_unstemmed |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds |
| title_sort |
theoretical study of the structural stability, electronic and magnetic properties of xvsb (x = fe, ni, and co) half-heusler compounds |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2018 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/157469 |
| citation_txt |
Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds / M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri // Condensed Matter Physics. — 2018. — Т. 21, № 4. — С. 43705: 1–9. — Бібліогр.: 27 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
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2023-05-20T17:52:09Z |
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2023-05-20T17:52:09Z |
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