Structural and electronic properties of Ta2O5 with one formula unit
文献类型：期刊论文
| 作者 | Tong, Yangwu2,3; Tang, Huimin1; Yang, Yong1,2,3
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2023-10-25 |
| 卷号 | 230 |
| 关键词 | Ta2O5 Structure Search Elementary Building Block DFT Calculations |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2023.112482 |
| 通讯作者 | Yang, Yong(yyanglab@issp.ac.cn) |
| 英文摘要 | Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we identify a stable triclinic crystal structure of Ta2O5 (named as gamma(1)-Ta2O5) at atmospheric pressure whose unit cell contains one formula unit (Z = 1). Comparison with the Z = 1 Ta2O5 structures from the Materials Project [APL Mater. 1, 011,002 (2013)] reveals that gamma(1)-Ta2O5 is energetically the most stable among the Z = 1 Ta2O5 phases, and is the second most stable among all the Ta2O5 phases. Characterization of gamma(1)-Ta2O5 is carried out by analyzing the X-ray powder diffraction patterns, the elastic, vibrational, thermal and electronic properties. The electronic structures of gamma(1)-Ta2O5 are calculated using standard DFT as well as many-body perturbation theory within the GW approximation. The results indicate that gamma(1)-Ta2O5 is a wide band gap semiconductor with an indirect gap of similar to 3.361 eV. |
| WOS关键词 | THIN-FILMS ; COATINGS ; COMPRESSIBILITY ; TEMPERATURE ; CRYSTAL |
| 资助项目 | National Natural Science Foundation of China[12074382] ; National Natural Science Foundation of China[11804062] ; National Natural Science Foundation of China[11474285] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001080911300001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/133484]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Yang, Yong |
| 作者单位 | 1.Guangxi Normal Univ, Coll Phys & Technol, Guilin 541004, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Key Lab Photovolta & Energy Conservat Mat, Inst Solid State Phys, HFIPS, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tong, Yangwu,Tang, Huimin,Yang, Yong. Structural and electronic properties of Ta2O5 with one formula unit[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,230. |
| APA | Tong, Yangwu,Tang, Huimin,&Yang, Yong.(2023).Structural and electronic properties of Ta2O5 with one formula unit.COMPUTATIONAL MATERIALS SCIENCE,230. |
| MLA | Tong, Yangwu,et al."Structural and electronic properties of Ta2O5 with one formula unit".COMPUTATIONAL MATERIALS SCIENCE 230(2023). |
入库方式： OAI收割
来源：合肥物质科学研究院
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