First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO₃

CONTEXT AND RESULTS : In this paper, the crystal structure, electronic, optical, and mechanical properties of SrVO₃ have been systematically studied by first-principles calculation. The results show that the calculated lattice parameters are in good agreement with the experimental values of X-ray diffraction. The density of states is described in detail in this paper. By analyzing the crystal structure and electronic properties of SrVO₃, the magnetic properties of SrVO₃ are obtained from the one unpaired electrons of V and the exchange interaction between two V ions. At the same time, a detailed analysis of the optical properties of SrVO₃ was conducted, and it was found that it is transparent in the visible light range. Finally, the mechanical properties of SrVO₃ are calculated, which can provide some references for future research. COMPUTATIONAL METHOD: In this paper, a first-principles method based on density functional theory (DFT) is reported for PBE-GGA analysis using the plane wave-pseudo potential method in a quantum concentrate packet, U value of 7 eV to V-d and a U value of 2 eV to O-p, Grimme correction by DFT-D method. The k points in the Brillouin region are set to 4 × 4 × 4. The energy convergence criterion for self-consistent field calculation is set at 5.0 × 10^-6 eV/atom, and the cutoff energy is 1170 eV. In this paper, the force acting on each atom is not more than 0.01 eV/Å, the maximum stress is not more than 0.02GPa, and the maximum atomic displacement is 5 × 10^-4 Å.