Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study  

作　　者：孙立忠 钟向丽 王金斌 陈效双 陆卫 

机构地区：[1]Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education, Faculty of Materials and Optoelectronic Physics, Xiangtan University, Xiangtan 411105, China National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Scienc es, Shanghai 200083, China [2]Key Laboratory of Advanced Materials and Rheological Properties of Ministry of Education, Faculty of Materials and Optoelectronic Physics, Xiangtan University, Xiangtan 411105, China [3]National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Scienc es, Shanghai 200083, China

出　　处：《中国有色金属学会会刊：英文版》2006年第4期907-911,共5页Transactions of Nonferrous Metals Society of China

摘　　要：The structural and electronic properties of the arsenic in-situ impurity in Hg1?xCdxTe(MCT) were studied by combining the full-potential linear augmented plane wave (FP-LAPW) and plane-wave pseudopotential methods base on the density functional theory. Structural relaxations, local charge density, densities of states are computed to investigate the effects of the impurity on the electronic structure. The bonding characteristics between the impurity and the host atoms are discussed by analysis of the valence charge density and the bonding charge density. The amphoteric behavior of arsenic impurity in MCT has been shown. The defect levels introduced by the in-situ arsenic impurities are determined by the single-particle electron energy calculations, which are in good agreement with the experimental results.The structural and electronic properties of the arsenic in-situ impurity in Hg1-xCdxTe（MCT） were studied by combining the full-potential linear augmented plane wave （FP-LAPW） and plane-wave pseudopotential methods base on the density functional theory. Structural relaxations, local charge density, densities of states are computed to investigate the effects of the impurity on the electronic structure. The bonding characteristics between the impurity and the host atoms are discussed by analysis of the valence charge density and the bonding charge density. The amphoteric behavior of arsenic impurity in MCT has been shown. The defect levels introduced by the in-situ arsenic impurities are determined by the single-particle electron energy calculations, which are in good agreement with the experimental results.

关 键 词：HG1-XCDXTE 砷 原子松弛 结合机制 MCT 

分 类 号：TG44[金属学及工艺—焊接]