Structure and thermal properties of the compound Li₃AlB₂O₆

Abstract

The equilibrium structure of the compound Li 3 AlB 2 O 6 is evaluated via the minimization of the total energy using pseudopotentials and a plane-wave basis within the local spin density approximation (LSDA) in the framework of density functional theory (DFT). The calculated data for the equilibrium structure are in agreement with the experimental ones. The thermal properties of Li 3 AlB 2 O 6 are consequently calculated within the quasi-harmonic approximation with the Debye model combined with the first principle for which static total energy versus volume can be calculated easily. The equilibrium volume obtained using this model also agrees with the experimental value, so other thermal outcomes gained from this model will provide overall predictions accurately for the temperature and pressure dependence of various quantities such as the equation of state (EOS), the bulk modulus, the heat capacity, and the thermal expansion.

First-principles study of thermal properties and phase transition between β-Ti3O5and λ-Ti3O5

“…The purpose of this work is to study the thermodynamic properties and phase stability between β-and λ-Ti 3 O 5 . As we know, the density functional theory (DFT) is widely used to study the phase transition and thermodynamic properties of materials [8][9][10][11]. In this paper, we focus on the thermodynamic properties of β-and λ-Ti 3 O 5 at different temperatures and pressures as well as at the phase transition temperature and pressure by DFT.…”