Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Abstract

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.

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

“…In the context of Kleinman parameters, ξ = 0 corresponds to minimizing bond bending and ξ = 1 corresponds to minimizing bond stretching. 70…”

“…In the context of Kleinman parameters, x = 0 corresponds to minimizing bond bending and x = 1 corresponds to minimizing bond stretching. 70 It is observed that the Debye temperature and the melting temperature of the perovskite materials decrease as Cl is replaced by Br and I. This trend is also reected in their longitudinal, transverse and average sound velocity.…”

Pressure Induce Variations in the Lattice Constant and Energy Gap of SrThO3

“…SrTh03 is optimized and the structural parameters are calculated. For optimization process we selected the unit cell volume for the input from previous experimental work [12]. Then we varied the unit cell volume in the neighborhood of the experimental volume.…”

“…The first synthesis of SrThO3 by conventional solid route was reported in 1947 by Marie-Szabo [12]. Recently Subasri et al, have noted the limited thorium oxide solubility in SrO and that the formation of the pure ternary phase is not achieved [13].…”

“…Samples of SrThO3 were prepared by solgel method followed by combustion of gel [16]. Benaissa et al, [12] worked on the optoelectronic, elastic and thermal properties of SrThO3. They calculated these properties using the full potential lineralized augmented plane wave (FP-LAPW) method based on the density functional theory with generalized gradient approximations GGA and low density approximations LDA.…”