The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAs_2

来源 :结构化学 | 被引量 : 0次 | 上传用户:andymei
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory(DFT).Mulliken population analysis showed that atomic orbital hybridization occurs when forming chemical bonds.The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects. The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory (DFT). Mulliken population analysis showed that atomic orbital hybridization occurs when forming forming chemical bonds. The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects.
其他文献
近年来,营造混交林的问题已普遍引起重视。但目前由于营造混交林的方法不当,给造林作业带来许多不便,因此大面积营造混交林仍少见我场采用人工实生苗造林和天然更新相结合的
学生学习英语感到最头痛的问题是“记不住单词”“记得快也忘得快”“易混淆”。要解决这些问题,必须使词汇教学具有较强的趣味性,除使用常规教法外,还要增加“调味”,提高学生学
古人云:君子爱财,取之有道,看来取分有道和无道。辛勤劳动,诚信经商,当属有道。偷、抢、盗、骗、贪、赖实属无道。那无道之取就是:品德败坏,损人利己的取,甚至是不光彩的、不
我县地处渭北旱原,这一地区的旱地育苗技术,多年来没有得到很好解决,由于出苗差、保苗难、成苗少、出圃慢,严重地影响了造林的进度和质量,也造成了土地、种子、人力、资金的
编剧:王建武导演:钟海摄影:黄楠美术:赵宇录音:王志军作曲:方源主演:翟小兴、周征波市刑侦大队接到报案,阿曼尼KTV发生凶杀案,队长周大鹏及警员陈晓楠等立刻赶往现场。酒吧老
The study of subduction-zone processes is a key to development of the plate tectonic theory.Plate interface interaction is a basic mechanism for the mass and en
The Kela-2 gas field, found in the Kuqa Depression of the Tarim Basin, northwestern China, is a large-sized dry gas field (C1 /C1-5 =0.992 0.999) and characteri
绥中县海防林管理所于1976年春,在王宝乡的沿海沙滩上,营造油松海防林2140亩,保存率达93%,生长较好。我们海防林研究组,在这片油松林地的不同位置上,发现有200多株形态完全一
一、林区概况: 玛珂河林区位于青藏高原东部、大渡河上游,北纬32°39′—32°58′,东经100°38′—101°14′,在果洛藏族自治州班玛县境内。玛珂河贯通全林区,自西北向东南
1981年5月11日,音乐剧《猫》在伦敦首演,从此一炮打响,轰动全世界。曾以十几种语言在二十几个国家出演无数次,仅仅在伦敦的场次就达9000多次,并打破了百老汇连续公演最久而且