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Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study

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Abstract

Context

Based on first principles, the structure, elasticity, mechanics, electronics, and optical properties of cubic K2Pb2O3 were studied. The structural parameters calculated by this method are close to the previous theoretical results. The elastic constant, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and mechanical stability are studied, and it is shown that cubic K2Pb2O3 is mechanically stable, isotropic, and brittleness. The electrical conductivity and chemical bonding of cubic K2Pb2O3 were analyzed based on the calculated band structure, density of states (DOS), and bond populations. The dispersion of optical functions, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and loss function, is displayed and analyzed.

Methods

All computations have been carried out based on density functional theory (DFT) as implemented in the CASTEP code. The norm conservation pseudopotential method is used to exchange correlation functionals within the generalized gradient approximation (GGA).

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Data availability

No datasets were generated or analyzed during the current study.

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Funding

This work was supported by the Fundamental Research Funds for the Central Universities (no. 2682024ZTPY054), the Funds for the Central Universities, the 22nd Key Laboratory Open Project of Southwest Jiaotong University (Grant No. ZD202313001).

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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

    Qiao-Yan Cheng, Ya-Le Tao, Dai-He Fan & Qi-Jun Liu

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

    Zheng-Tang Liu

Authors
  1. Qiao-Yan Cheng
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  2. Ya-Le Tao
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  3. Dai-He Fan
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  4. Qi-Jun Liu
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Contributions

Qiao-Yan Cheng: data curation, formal analysis, investigation, methodology, writing—original draft; Ya-Le Tao: formal analysis, investigation, writing—review and editing; Qi-Jun Liu: conceptualization, investigation, and methodology, Dai-He Fan: project administration, supervision, writing–review and editing; Zheng-Tang Liu: methodology, software; all authors read and approved the final manuscript.

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Correspondence to Ya-Le Tao.

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Cheng, QY., Tao, YL., Fan, DH. et al. Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study. J Mol Model 30, 135 (2024). https://doi.org/10.1007/s00894-024-05940-1

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