A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional
Yazarlar (2)
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
A. K. Kushwaha K.N. Govt. P.G. College, Hindistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Today Communications (Q2) | ||
| Dergi ISSN | 2352-4928 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2021 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | 01-06-2021 |
| Cilt / Sayı / Sayfa | 27 / 1 / – | DOI | 10.1016/j.mtcomm.2021.102246 |
| Makale Linki | http://dx.doi.org/10.1016/j.mtcomm.2021.102246 | ||
| Özet |
| The structural, electronic, optical, and vibrational properties of half-Heusler compound TiIrBi have been investigated by using the Generalized Gradient Approximation (GGA) and GGA plus modified Becke and Johnson (GGA+ mBJ) functional within the Density Functional Theory (DFT). The obtained formation enthalpies and energy-volume curves for the three different atomic arrangements (α, β, and γ) show that γ phase is the most energetically favorable phase. Additionally, among the paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM) magnetic systems considered for the γ-phase of this compound, the paramagnetic system is found to be the most stable. The spin-polarized electronic band calculations of the TiIrBi compound demonstrate that this material has a semiconductor nature in both the majority and minority spin channels with the direct bandgap of 0.56 and 0.87 eV using the GGA and … |
| Anahtar Kelimeler |
| Bandgap | Density functional theory | Half-Heusler compounds | Optoelectronic properties |
Science Direct
A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 30 |
| Scopus | 21 |