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

• Published in: Physica. B, Condensed matter Condensed matter, 2020-06, Vol.587, p.412146, Article 412146
• Main Authors: Surucu, Gokhan, Isik, Mehmet, Candan, Abdullah, Wang, Xiaotian, Gullu, Hasan Huseyin
• Format: Article
• Language: English
• Subjects: Approximation; Chemical compounds; Density functional theory; Elastic properties; Electric properties; Electronic structures; Enthalpy; First principles; Gamma phase; Half-Heusler; Magnetic properties; Mathematical analysis; Phonon; Solid phases; Studies; Thermodynamics
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2020.412146

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. •XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds were investigated in the present study.•Structural, electronic, mechanical and lattice dynamical properties were reported.•Density functional theory and generalized gradient approximation were used for purpose.