PNNL

Abstract

Experimental measurements and ab initio modeling of the optical transitions in strained G-type antiferromagnetic LaCrO3 resolve two decades of debate regarding the magnitude of the optical band gap and the character of the corresponding transitions in this material. Using time-dependent density functional theory and accounting for thermal disorder effects, we demonstrate that the fourmost prominent low-energy absorption features are due to intra-Cr t2g {eg (2.4, 3.6 eV), inter-Crt2g {t2g (4.4 eV), and inter-ion O 2p { Cr 3d (from ?5 eV) transitions and show that the excitation energies of the latter type can be strongly affected by the lattice strain.