Calculation of the spectral, structural, and electronic properties of NaCrSi2O6 and LiCrSi2O6 crystals

Abstract Spectral, structural and electronic properties of two Cr 3+ -bearing systems (NaCrSi 2 O 6 , LiCrSi 2 O 6 ) have been theoretically modeled using two different approaches: semi-empirical model of crystal field, in the framework of the Exchange Charge Model and two ab initio DFT-based calculations, as implemented in the CASTEP module [1] of Materials Studio package [2] and, for reliability, CRYSTAL09 code [3] . The first one allows for calculations of the electronic levels of sixfold coordinated Cr 3+ ions in a crystal field of host’s ligands and direct comparison with experimental absorption spectra [4] . The latter two allow for the analysis of the band structure and density of states (DOS), after optimization of the crystal lattice structures of these materials. In particular, a special attention was paid to the energetic position of the Cr 3+ 3d states. All obtained results are compared with corresponding experimental values and discussed.