Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

2020-06-15
Surucu, Gokhan
IŞIK, MEHMET
CANDAN, ABDULLAH
Wang, Xiaotian
Güllü, Hasan Hüseyin
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.

Citation Formats
G. Surucu, M. IŞIK, A. CANDAN, X. Wang, and H. H. Güllü, “Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds,” PHYSICA B-CONDENSED MATTER, vol. 587, pp. 0–0, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56754.