Calculations of Structural, Electronic, Chemical Bonding, and Optical Properties of Orthorhombic CsAlTiO4

详细

Structural parameters, electronic, chemical bonding and optical properties of orthorhombic CsAlTiO₄ are studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The equilibrium lattice constants, bulk modulus and electronic structure are obtained. To our knowledge, no data are available in literature of orthorhombic CsAlTiO₄ with Pnma space group for comparison. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. The complex dielectric functions are calculated and we have explained the origins of spectral peaks.