Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO3
Y. Benaissa Cherifa, M. Rouaighiaa, A. Zaouib and A. Boukortta
a Elaboration Characterization Physico Mechanics of Materials and Metalurgical Laboratory (ECP3M), Faculty of Sciences and Technology Abdelhamid Ibn Badis, Mostaganem University, 27000, Algeria
b Laboratoire de Physique Computationnelle des Matériaux, Université Djillali Liabés de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria
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The electronic structure, elastic, thermal and optical properties of the cubic strontium thorate SrThO3 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory with generalized gradient approximations GGA and local density approximation LDA. The modified Becke-Johnson potential (mBJ) is applied in electronic structure for calculating the energy gap. The obtained results are the Young modulus, shear modulus, the Poisson ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, the Zener anisotropy factor, the Kleinman parameter and the Debye temperature of the systems. All results are discussed and compared with the available experimental data.

DOI: 10.12693/APhysPolA.131.406
PACS numbers: 78.20.Ci, 65.40.-b, 65.40.-b