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Chin. Phys. B, 2014, Vol. 23(4): 047103    DOI: 10.1088/1674-1056/23/4/047103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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

Li Kuna, Yang Wenb, Wei Ji-Lina, Du Shi-Wenb, Li Yong-Tangb
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
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.
Keywords:  cupric oxide      analytical bond-order potential      density functional theory  
Received:  06 December 2013      Revised:  03 January 2014      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
  62.20.de (Elastic moduli)  
Fund: 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).
Corresponding Authors:  Yang Wen     E-mail:  wyangtyust@hotmail.com
About author:  71.15.Mb; 61.50.Ah; 62.20.de

Cite this article: 

Li Kun, Yang Wen, Wei Ji-Lin, Du Shi-Wen, Li Yong-Tang Modeling of metal-oxide semiconductor:Analytical bond-order potential for cupric oxide 2014 Chin. Phys. B 23 047103

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