Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations

Abstract

AbstractOptical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in a crystal field and direct comparison with experimental absorption spectra. The latter allows for analysis of the band structure, density of states, elastic properties and pressure effects for the considered compound. All obtained results are compared with corresponding experimental values; good agreement between the results of calculations and experimental data was demonstrated (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)