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  5. First-principles calculations of optical properties of Mg<sub>2</sub>Pb

First-principles calculations of optical properties of Mg<sub>2</sub>Pb

来源 :中国科学：物理学、力学、天文学英文版 | 被引量 : 0次 | 上传用户：zprtsge
【摘 要】
：
Based on the density functional theory(DFT),the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation(LD
【作 者】
：
DUAN YongHua SUN Yong 
【机 构】
：
SchoolofMaterialScienceandTechnology,KeyLabofAdvancedMaterialsofYunnanProvince
【出 处】
：
中国科学：物理学、力学、天文学英文版
【发表日期】
：
2014年2期
【关键词】
：
第一性原理计算 光学性质 密度泛函理论 局域密度近似 电子结构 光学性能 计算结果 带隙宽度 first-principles  Mg2Pb  electron 
【基金项目】
：
The work was supported by the National Natural Science Foundation of China （Grant No. 51201079）, the Scientific Research Foundation for In- troduced Talents of KMUST （Grant No. KKSY201251033） and the
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论文部分内容阅读
Based on the density functional theory(DFT),the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation(LDA)and plane wave pseudo-potential method.The calculation results show that the indirect band ga
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