Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds
Yazarlar (5)
Middle East Technical University (Metu), Türkiye
Atilim University, Türkiye
Prof. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Southwest University, Çin
Atilim University, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Physica B Condensed Matter | ||
| Dergi ISSN | 0921-4526 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2020 |
| Cilt / Sayı / Sayfa | 587 / 1 / 412146–0 | DOI | 10.1016/j.physb.2020.412146 |
| Makale Linki | https://hdl.handle.net/11511/56754 | ||
| Özet |
| Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase XCoBi compounds have been analyzed and the most stable order has been found as paramagnetic nature. The theoretical studies on gamma-phase structures resulted in band gap energies of 0.96, 0.99 and 0.98 eV for TiCoBi, ZrCoBi and HfCoBi semiconducting compounds, respectively. Born-Huang criteria applied on elastic constants of interest compounds has indicated that gamma-phase is also mechanically stable for all studied compounds. In addition, various mechanical, lattice dynamical and thermodynamical parameters of XCoBi compounds have been calculated in the present study. |
| Anahtar Kelimeler |
| Half-Heusler, First principles, Electronic structures, Phonon |
Science Direct
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 43 |
| Google Scholar | 50 |