Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals

• Main Authors: Zerarga, F., Allali, D., Bouhemadou, A., Khenata, R., Deghfel, B., Essaoud, S. Saad, Ahmed, R., Al-Douri, Y., Safaai, S.S., Bin-Omran, S., Naqib, S.H.
• Format: Article
• Published: Elsevier B.V. 2022
• Subjects: T Technology (General)
• Online Access: http://eprints.um.edu.my/43600/

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)APW + lo) calculations are performed to study the hydrostatic pressure dependence of the mechanical and thermodynamics properties of GeMg2O4, GeZn2O4, and GeCd2O4 cubic spinels. The calculated equilibrium structura...