First-principles LDA calculations and luminescence study of YNbO4

Abstract

Yttrium niobate () phosphor is studied experimentally and through first-principles calculations, in which the structural and electronic properties of are investigated using the local-density approximation LDA+U method. The absorption and luminescence experiments that were conducted on the host lattice show the band gap to be 4.1 eV. The LDA+U calculations allow us to obtain a band gap of 4.28 eV. The density of states obtained from the calculation shows that O 2p states contribute to the valence band. The lower conduction band is mainly composed of Nb 4d states, while the upper conduction bands involve contribution mainly from Y 4d states. The partial DOS of each atom in the niobate system is then compared to the ultraviolet (UV) and vacuum ultraviolet (VUV) spectra from A photoluminescence excitation (PLE) experiment to explain the nature of the bands observed.