中国物理B ›› 2014, Vol. 23 ›› Issue (4): 47103-047103.doi: 10.1088/1674-1056/23/4/047103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Modeling of metal-oxide semiconductor：Analytical bond-order potential for cupric oxide

李坤a, 杨雯b, 魏计林a, 杜诗文b, 李永堂b   

  1. a College of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China;
    b College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
  • 收稿日期:2013-12-06 修回日期:2014-01-03 出版日期:2014-04-15 发布日期:2014-04-15
  • 基金资助:
    Project supported by the Doctoral Program of Higher Education of China (Grant No. 20111415120002), the National Natural Science Foundation of China (Grant Nos. 11204199, 61178067, and 51135007), the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi Province, China, and the Youth Foundation of Taiyuan University of Science and Technology, China (Grant No. 20113020).

Modeling of metal-oxide semiconductor：Analytical bond-order potential for cupric oxide

Li Kun (李坤)a, Yang Wen (杨雯)b, Wei Ji-Lin (魏计林)a, Du Shi-Wen (杜诗文)b, Li Yong-Tang (李永堂)b   

  1. a College of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China;
    b College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
  • Received:2013-12-06 Revised:2014-01-03 Online:2014-04-15 Published:2014-04-15
  • Contact: Yang Wen E-mail:wyangtyust@hotmail.com
  • About author:71.15.Mb; 61.50.Ah; 62.20.de
  • Supported by:
    Project supported by the Doctoral Program of Higher Education of China (Grant No. 20111415120002), the National Natural Science Foundation of China (Grant Nos. 11204199, 61178067, and 51135007), the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi Province, China, and the Youth Foundation of Taiyuan University of Science and Technology, China (Grant No. 20113020).

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摘要： Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, "Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films", Phys. Rev. B 1992, 46 1948]. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functional theory calculations and the available experiments. The model potential also provides a good description of the bulk properties of various solid structures of cupric oxide compound structures, including cohesive energies, lattice parameters, and elastic constants.

关键词: cupric oxide, analytical bond-order potential, density functional theory

Abstract: Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, "Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films", Phys. Rev. B 1992, 46 1948]. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functional theory calculations and the available experiments. The model potential also provides a good description of the bulk properties of various solid structures of cupric oxide compound structures, including cohesive energies, lattice parameters, and elastic constants.

Key words: cupric oxide, analytical bond-order potential, density functional theory

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 62.20.de (Elastic moduli)