Elastic and electronic properties of fluorite RuO₂ from first principle

Abstract

The elastic, thermodynamic, and electronic properties of fluorite RuO2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and shear modulus are consistent with other theoretical values. The phase transition from modified fluorite-type to fluorite is 88 GPa (by localized density approximation, LDA) or 115.5 GPa (by generalized gradient approximation, GGA). The Young's modulus and Lamé's coefficients are also studied under high pressure. The structure turned out to be stable for the pressure up to 120 GPa by calculating elastic constants. In addition, the thermodynamic properties, including the Debye temperature, heat capacity, thermal expansion coefficient, Grüneisen parameter, and Poisson's ratio, are investigated. A small band gap is found in the electronic structure of fluorite RuO2 and the bandwidth increases with the pressure. Also, the present mechanical and electronic properties demonstrate that the bonding nature is a combination of covalent, ionic, and metallic contributions.

Keywords

• first principle
• electronic structure
• elasticity
• thermodynamicity