Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite CsCaCl3 Compound: An ab initio Study
K. Ephraim Babu, N. Murali, K. Vijaya Babu, Paulos Taddesse Shibeshi and V. Veeraiah
Modelling and Simulation in Materials Science Laboratory, Department of Physics, Andhra University, Visakhapatnam, Andhra Pradesh, 530003, India
Received: May 2, 2013; In final form: December 12, 2013
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Structural, elastic, electronic, and optical properties of cubic perovskite CsCaCl3 are calculated using the full-potential linearized augmented plane wave method in the density functional theory. The exchange-correlation potential is evaluated using the local density approximation and generalized gradient approximation. Further, the modified Becke-Johnson potential is also applied for studying the electronic and optical properties. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. The calculations of electronic band structure, density of states and charge density show that this compound has an indirect energy band gap (M-Γp) with a mixed ionic and covalent bonding. Calculations of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Most of the studied properties are reported for the first time for CsCaCl3.

DOI: 10.12693/APhysPolA.125.1179
PACS numbers: 71.15.Mb, 71.15.Ap, 71.20.-b