Elastic and electronic properties of fluorite RuO_2 from first principle

TL;DR

This study uses first-principles calculations to explore the elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure, revealing phase transition points, stability ranges, and bonding characteristics.

Contribution

It provides detailed theoretical insights into the high-pressure behavior and electronic structure of fluorite RuO_2, including phase transition pressures and bonding nature.

Findings

Phase transition from modified fluorite to fluorite at 88 GPa (LDA) or 115.5 GPa (GGA)

Stable structure up to 120 GPa based on elastic constants

Small band gap with increasing bandwidth under pressure

Abstract

The elastic, thermodynamic, and electronic properties of fluorite RuO_2 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 Lam\'e'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, Gr\"uneisen parameter, and Poisson's ratio, are investigated. A small band gap is found in the electronic structure of fluorite RuO_2 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.