Güllü, Hasan HüseyinSurucu, GokhanIsik, MehmetIşık, MehmetCandan, AbdullahWang, XiaotianGullu, Hasan HuseyinDepartment of Electrical & Electronics Engineering2024-07-052024-07-052020370921-45261873-213510.1016/j.physb.2020.4121462-s2.0-85082874488https://doi.org/10.1016/j.physb.2020.412146https://hdl.handle.net/20.500.14411/3038SURUCU, Gokhan/0000-0002-3910-8575; SURUCU, Gokhan/0000-0002-3910-8575; WANG, XIAOTIAN/0000-0002-2679-780X; Isik, Mehmet/0000-0003-2119-8266; Candan, Abdullah/0000-0003-4807-3017Structural, 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.eninfo:eu-repo/semantics/closedAccessHalf-HeuslerFirst principlesElectronic structuresPhononArticle587WOS:000531598800010