First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides
Yazarlar (5)
Gökhan Sürücü Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Aytaç Erkişi Pamukkale Üniversitesi, Türkiye
Ayşenur Gencer Karamanoğlu Mehmetbey Üniversitesi, Türkiye
Hasan Hüseyin Güllü
Atilim University, Türkiye
Atilim University, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Materials Research Express (Q3) | ||
| Dergi ISSN | 2053-1591 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | 13-09-2019 |
| Cilt / Sayı / Sayfa | 6 / 10 / 106315–0 | DOI | 10.1088/2053-1591/ab4039 |
| Makale Linki | https://hdl.handle.net/11492/2387 | ||
| Özet |
| The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F 4 ¯ 3 m space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (α, β, and γ) in these alloys indicate that the γ-phase structure is the best energetically suitable structure. In addition, TiRhSb and ZrRhSb alloys have been found as paramagnetic (PM) with the investigation of antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) orders in the most stable γ-phase structure. Therefore, their electronic, mechanical, and dynamical properties have been examined in the γ structural phase and paramagnetic order. These alloys have semiconducting … |
| Anahtar Kelimeler |
| ab initio calculations | electronic bandstructure | Half-Heusler | phonon |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 28 |
| Scopus | 9 |