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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. [ABSTRACT FROM AUTHOR]

Context: The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. Methods: This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst–Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10−5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force. [ABSTRACT FROM AUTHOR]