The structural and electronic properties of the Ca2La3Sb3O14 were calculated for the first time using the density functional theory (DFT) methods. The material crystallizes in the weberite structure. The optimized crystal structure constants are in good agreement with the experimental findings. The calculated direct bandgap was 1.864 eV (in the generalized gradient approximation) and 2.443 eV (in the local density approximation). The bulk modulus values obtained from the pressure dependence of the optimized unit cell volume were 128.72 GPa (GGA) and 158.56 GPa (LDA), respectively. Influence of the hydrostatic pressure on the structural and electronic properties was also examined in in this work.
Ab Initio Calculations of the Structural and Electronic Properties of Ca2La3Sb3O14 Weberite at Ambient and Elevated Hydrostatic Pressure
BETTINELLI, Marco Giovanni
2014-01-01
Abstract
The structural and electronic properties of the Ca2La3Sb3O14 were calculated for the first time using the density functional theory (DFT) methods. The material crystallizes in the weberite structure. The optimized crystal structure constants are in good agreement with the experimental findings. The calculated direct bandgap was 1.864 eV (in the generalized gradient approximation) and 2.443 eV (in the local density approximation). The bulk modulus values obtained from the pressure dependence of the optimized unit cell volume were 128.72 GPa (GGA) and 158.56 GPa (LDA), respectively. Influence of the hydrostatic pressure on the structural and electronic properties was also examined in in this work.
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