First-principles study on electronic, optic, elastic, dynamic and thermodynamic properties of RbH compound

Abstract

We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied.

Keywords

• density functional theory
• rock salt structure
• optical properties
• thermodynamic and dynamic properties