Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds

• Дата: 2018
• Автори: Mokhtari, M., Dahmane, F., Benabdellah, G., Zekri, L., Benalia, S, Zekri, N.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут фізики конденсованих систем НАН України 2018
• Назва видання: Condensed Matter Physics
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/157469
• 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.

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.