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

CONTEXT AND RESULTS : In this paper, the crystal structure, electronic, optical, and mechanical properties of SrVO 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 SrVO, the magnetic properties of SrVO 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 SrVO was conducted, and it was found that it is transparent in the visible light range. Finally, the mechanical properties of SrVO 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 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 Å.