An atomistic modeling study of high-throughput RVO3(R=La, Nd) perovskites for efficient solar energy conversion materials

Abstract

For the first time, density functional theory-based first-principles calculations are used to study oxide perovskites RVO3(R=La,Nd) under pressure. Structural parameters match experimental and theoretical data. The d orbital significantly contributes to the density of states (DOS) near EF for all phases. At 0 GPa, the La, V, and O PDOS at EF are ∼0.27, ∼2.18, and ∼0.44 states/eV/f.u. With increasing pressure, reflectivity and absorption spectra shift to higher energy regions. Reflectivity is nearly flat and significant for both compounds between ∼4 eV and ∼12 eV of photon energy, showing that RVO3(R=La,Nd) can be used as a UV radiation reflector. Pressure stiffens RVO3(R=La,Nd) as elastic moduli increase. Pugh's ratio, Poisson's ratio, and Cauchy's pressure show that both compounds are ductile under pressure. With laser irradiation, both materials could be ultrahigh-density optical data storage devices due to their refractive index.