Comparative first-principles calculations of electronic, optical and elastic anisotropy properties of CsXBr3 (X = Ca, Ge, Sn) crystals

Detailed ab initio calculations of the structural, electronic, optical and elastic properties of CsCaBr3, CsGeBr3 and CsSnBr3 crystals are presented in this paper. Based on the obtained results, CsCaBr3 is characterized as a dielectric with an indirect band gap, whereas CsGeBr3 and CsSnBr3 are semiconductors with very narrow direct band gaps. The first theoretical estimations of the refractive indexes for all compounds are reported. Variations of the electron density difference distribution induced by changes of the second cation were analyzed and related to the type of chemical bonding between atoms. In addition, the complete set of elastic parameters (which includes the elastic constants, elastic compliance constants, bulk and Young's moduli, elastic anisotropy) was obtained. Directional anisotropy of elastic properties was visualized; the directions in the crystal lattices, along which the maximal and minimal values of the Young's moduli are realized, were identified. (C) 2011 Elsevier Ltd. All rights reserved.