| Yazarlar |
Gökhan Sürücü
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Mehmet Işık
Atılım Üniversitesi, Türkiye |
Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Xiaotian Wang
|
|
Hasan Hüseyin Güllü
Atılım Üniversitesi, Türkiye |
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | PHYSICA B-CONDENSED MATTER |
| Dergi ISSN | 0921-4526 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2020 |
| Cilt No | 587 |
| Sayı | 1 |
| Sayfalar | 412146 / 0 |
| Doi Numarası | 10.1016/j.physb.2020.412146 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0921452620301587 |
| Atıf Sayıları | |
| SCOPUS | 37 |
| Google Scholar | 44 |
