The research article “Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds”, co-authored by METU visiting researcher Assoc. Prof. Gökhan Sürücü, has been published in Physica B: Condensed Matter.
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 α, β and γ structural phases, γ-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 γ-phase XCoBi compounds have been analyzed and the most stable order has been found as paramagnetic nature. The theoretical studies on γ-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 γ-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.
Surucu, G., Isik, M., Candan, A., Wang, X., & Gullu, H. H. (2020). Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, zr, hf) half-heusler compounds. Physica B: Condensed Matter, 587 doi:10.1016/j.physb.2020.412146
Article access: https://www.sciencedirect.com/science/article/pii/S0921452620301587
Assoc. Prof. Gökhan Sürücü |
|
| Scopus Author ID: 35957498000 | |
| ORCID: 0000-0002-3910-8575 |
Tags/Keywords:
Electronic structures, First principles, Half-Heusler, Phonon
Other authors:
Isik, M., Candan, A., Wang, X., & Gullu, H. H.
Acknowledgment:
This work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY.4001.15.001 .
