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

• 作者: Gang Yao Hongwen Lei Weidong Wu Xinyou An Yajun Fu
• 来源期刊: 材料科学建模与数值模拟(英文)
• 学科: 化学
• 关键词: Density-Functional THEORY ELECTRONIC Structure OPTICAL Properties ROCKSALT CDO
• 年，卷（期）: 2013,（1）
• 页码范围: 16-19
• 页数: 4页
• 分类号: O6

摘要

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.