Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study

Gang Yao, Xinyou An, Hongwen Lei, Yajun Fu, Weidong Wu

Science and Technology on Plasma physics Laboratory, Research Center of Laser Fusion, CAEP, P.O.Box 919-983, Mianyang 621900, P.R. China.
Science and Technology on Plasma physics Laboratory, Research Center of Laser Fusion, CAEP, P.O.Box 919-983, Mianyang 621900, P.R. China State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, P.R. China.
Science and Technology on Plasma physics Laboratory, Research Center of Laser Fusion, CAEP, P.O.Box 919-983, Mianyang 621900, P.R. China;State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, P.R. China.

DOI: 10.4236/mnsms.2013.31B005                

Abstract

The structural, electronic and optical properties of rocksalt CdO have been studied using the plane-wave-based pseudo-potential density functional theory within generalized gradient approximation. The calculated lattice parameters are in agreement with previous experimental work. The band structure, density of states, and Mulliken charge population are obtained, which indicates that rocksalt CdO having the properties of a halfmetal due to an indirect band gap of -0.51eV. The mechanical properties show that rocksalt CdO is mechanically stable, isotropic and malleable. Significantly, we propose a correct value for ε₁(0) of about 4.75, which offers theoretical data for the design and application for rocksalt CdO in optoelectronic materials.

Keywords

Density-Functional Theory; Electronic Structure; Optical Properties; Rocksalt CdO

Conflicts of Interest

The authors declare no conflicts of interest.

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