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

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Abstract

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.

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Data availability

The datasets supporting the results of this work are included within the article; the other datasets generated during the current study are available from the corresponding author on reasonable request.

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Funding

This work has been supported by the Fundamental Research Funds for the Central Universities (grant no. 2682024GF019).

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Authors and Affiliations

  1. Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Zhi-Yuan Qiu, Wen-Guang Li & Qi-Jun Liu

  2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

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  1. Zhi-Yuan Qiu
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  2. Wen-Guang Li
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Contributions

Z-YQ: writing—original draft, investigation, methodology, and data curation. W-GL: methodology, conceptualization, and writing—review and Editing. Q-JL: investigation and methodology. Z-TL: software.

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Correspondence to Wen-Guang Li.

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Qiu, ZY., Li, WG., Liu, QJ. et al. First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3. J Mol Model 30, 276 (2024). https://doi.org/10.1007/s00894-024-06076-y

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