Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure
文献类型:期刊论文
作者 | Li J(李健)1![]() ![]() |
刊名 | Physica B: Condensed Matter
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出版日期 | 2017 |
卷号 | 526页码:1-6 |
关键词 | First-principles Calculations Gaas1-xnx Alloys High Pressure Dilute Nitrides n Concentration Band Gap |
ISSN号 | 0921-4526 |
DOI | 10.1016/j.physb.2017.09.030 |
英文摘要 | Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multiorbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys. |
学科主题 | 材料科学与物理化学 |
资助项目 | 光电材料与器件研究组 |
语种 | 英语 |
WOS记录号 | WOS:000414180500001 |
资助机构 | the National Natural Science Foundation of China (Grant no. 61376066) |
源URL | [http://210.77.64.217/handle/362003/22761] ![]() |
专题 | 兰州化学物理研究所_清洁能源化学与材料实验室 兰州化学物理研究所_固体润滑国家重点实验室 |
通讯作者 | Han XX(韩修训) |
作者单位 | 1.Chinese Acad Sci, Lanzhou Inst Chem Phys, Lab Clean Energy Chem & Mat, Lanzhou 730000, Gansu, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Gansu, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100080, Peoples R China 4.Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China |
推荐引用方式 GB/T 7714 | Li J,Han XX,Dong C,et al. Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure[J]. Physica B: Condensed Matter,2017,526:1-6. |
APA | Li J,Han XX,Dong C,Fan, Changzeng,&韩修训.(2017).Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure.Physica B: Condensed Matter,526,1-6. |
MLA | Li J,et al."Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure".Physica B: Condensed Matter 526(2017):1-6. |
入库方式: OAI收割
来源:兰州化学物理研究所
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