First-principles study of the structural, elastic, electronic and optical properties of the monoclinic BiScO_3

摘要

The structural, elastic, electronic and optical properties of the monoclinic BiScO_3 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 BiScO_3 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 BiScO_3 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 BiScO_3 are calculated. In addition, the variation of the static dielectric constants ε_1(0) as a function of pressure for BiScO_3 is also discussed.