First-principles study of the structural, elastic, electronic and optical properties of the monoclinic BiScO3

The structural, elastic, electronic and optical properties of the monoclinic BiScO3 are investigated in the framework of the density functional theory. The calculated structural parameters are in agreement with the experimental values. Moreover, the structural stability of BiScO3 system has been confirmed by the calculated elastic constants. The band structure, density of states, charge transfers and bond populations are also given. The results indicate that BiScO3 has a direct band gap of 3.36 eV between the occupied O 2p states and unoccupied Bi 6p states, and its bonding behavior is a combination of covalent and ionic nature. Finally, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss function and dielectric function of the monoclinic BiScO3 are calculated. In addition, the variation of the static dielectric constants epsilon(1)(0) as a function of pressure for BiScO3 is also discussed. (C) 2011 Elsevier B. V. All rights reserved.