Structural, elastic, electronic and optical properties of the cubic perovskites ( and Sn)

Thermomechanical properties of calcium series perovskite-type oxides

“…The bulk moduli of CaZrO 3 agreed with the reported results obtained through single-crystal X-ray diffraction measurements (B: 154 GPa) [16]. The elastic moduli of CaZrO 3 and CaHfO 3 agreed with the results of the cubic phase calculated by employing a first principles method (E: 221.8 GPa, G: 87.9 GPa, B: 154.8 GPa) [17] and (E: 231 GPa, G: 89 GPa, B: 192 GPa) [18], respectively. The experimental data of the orthorhombic phase of CaHfO 3 are not available until now.…”

“…Based on the sound velocity reported by Sinelnikov et al [15], the Debye temperature of CaTiO 3 are calculated to be 761 K, which is in good agreement with our results. The Debye temperature of CaHfO 3 was close to the calculated value for the cubic phase (522 K) [18].…”

Formamidinium dopant effects on double perovskite Cs2AgBiBr6

“…The elastic constant of a material provides information about the nature of the force acting on solid materials, and therefore reflects the structural stability, hardness, mechanical, and dynamic behavior of materials [47]. Both experiments and theories have confirmed that the basis for the elastic stability of cubic crystals is C 11 – C 12 > 0, C 44 > 0, and our results meet this condition.…”

Computational modelling of inorganic solids

“…Cherrad et al have also used LDA to study SrHfO 3 21 and CaHfO 3 and CaSnO 3 . 22 Sesion et al 23 studied CdSnO 3 using both LDA and GGA and showed that GGA produced a more accurate optimised geometry. Barboza et al 24 employed both LDA and GGA to study CdGeO 3 .…”