Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation
文献类型:期刊论文
作者 | Li J(李健)1![]() ![]() ![]() ![]() |
刊名 | Physica Status Solidi (b)-basic solid state physics
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出版日期 | 2017 |
卷号 | 254期号:5页码:1600608(1-10) |
关键词 | band gap Cu3SbS4 first-principles calculations high pressure phase stability |
ISSN号 | 0370-1972 |
通讯作者 | 韩修训 |
英文摘要 |
The structural, electronic and optical properties of Cu3SbS4 with different crystalline structures have been investigated by using the PBE generalised gradient approximation and hybrid functional method (HSE06) to density functional theory at ambient and high pressure. The calculated elastic constants and phonon dispersions reveal that both the famatinite and enargite phases are mechanically and dynamically stable, except for the cubic |
学科主题 | 材料科学与物理化学 |
收录类别 | SCI |
资助信息 | the National Natural Science Foundation of China (grant no. 61376066);the “Top Hundred Talents Program” of Chinese Academy of Sciences (CAS) |
语种 | 英语 |
WOS记录号 | WOS:000401149700012 |
源URL | [http://210.77.64.217/handle/362003/21898] ![]() |
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, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100039, 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,Li JJ,et al. Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation[J]. Physica Status Solidi (b)-basic solid state physics,2017,254(5):1600608(1-10). |
APA | Li J,Han XX,Li JJ,Zhao Y,Fan, Changzeng,&韩修训.(2017).Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation.Physica Status Solidi (b)-basic solid state physics,254(5),1600608(1-10). |
MLA | Li J,et al."Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation".Physica Status Solidi (b)-basic solid state physics 254.5(2017):1600608(1-10). |
入库方式: OAI收割
来源:兰州化学物理研究所
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