Abstract
Crystal structure, electronic properties and optical band gap energies for KLa(1-x)Eux(PO3)(4) have been investigated. The KLa(PO3) belongs to P2(1) space group characterized by three-dimensional framework built of (PO3)(n) chains. The energy-band structure, density of states, chemical bonds, and the band gap energy of KLa(PO3)(4) have been investigated by the Density Functional Theory (DFT) method. It has an insulator character with a direct band gap of about 5.11 eV. The experimental band gap energies of KLa(1-x)Eux(PO3)(4) showed that the substitution between Eu3+ and La3+ influenced the distribution of the electronic structure and therefore determined the band gap energy. (C) 2014 Elsevier B.V. All rights reserved.