An ab initio study on half-metallicity and lattice dynamics stability of ternary half-Heusler vanadium antimonides: VXSb (X = Co, Rh, and Ir)
Yazarlar (2)
Aytaç Erkişi Pamukkale Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Science in Semiconductor Processing (Q2) | ||
| Dergi ISSN | 1369-8001 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2023 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 167 / 1 / – | DOI | 10.1016/j.mssp.2023.107815 |
| Makale Linki | http://dx.doi.org/10.1016/j.mssp.2023.107815 | ||
| Özet |
| Abstract Ternary half-Heusler VXSb (X= Co, Rh, and Ir) antimonides having C1 b cubic crystal structure and conforming to F 4‾ 3 m space group with 216 space number, have been investigated in α, β, and γ structural phases with ab initio simulation methods. First, the gamma phase was found to be the most favorable atomic arrangement from the enthalpies of formation and energy-volume curves calculated for these materials. Then, the electronic nature, some mechanical properties, and lattice dynamical stability were investigated in the most stable γ phase. While examining the electronic behavior of these compounds, both GGA+ PBE and mBJ approaches have been used to observe the band gaps. As a result of the electronic band structure calculations, it is understood that these compounds have a half-metallic nature with 100% spin polarization. In addition, the total magnetic moments of these half-metallic … |
| Anahtar Kelimeler |
| Ab initio calculations | Half-Heusler | Half-metallicity | Mechanical properties | Phonon |
Science Direct
An ab initio study on half-metallicity and lattice dynamics stability of ternary half-Heusler vanadium antimonides: VXSb (X = Co, Rh, and Ir)
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 9 |
| Scopus | 6 |