Institutional Repository of Chinese Acad Sci, Inst Solid State Phys， Hefei 230031, Anhui, Peoples R China
| Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi(3) (X = C, N): A first-principles investigation | |
Wang, Ni-Na1; Shao, Ding-Fu2; Lu, Wen-Jian2 ; Lu, Hong-Yan1
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| 2016-01-28 | |
| 发表期刊 | JOURNAL OF APPLIED PHYSICS
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| 摘要 | In this paper, we systematically studied the mechanical and electronic properties of a series of antiperovskite-type Ti-based ternary carbides and nitrides AXTi(3) (A = Ba, Ca, In, Sn, Sr, Zn, Cu, Al, Ga, Cd, and La; X = C, N) from first-principles calculations. By calculating the formation energies, elastic constants, and other mechanical parameters, we predicted that 7 carbides ACTi(3) and 7 nitrides ANTi(3) compounds are stable among the 22 compounds. The predicted large Young's modulus and high hardness imply a good mechanical application prospect of AXTi(3). Particularly, SnNTi3 was found to show ferromagnetic ground state. For the electronic structure, our results confirm that the compounds are metallic in nature, and the density of states near the Fermi energy is predominately contributed by Ti-3d states. The effect of A-and X-site atom doping on AXTi(3) can be evaluated by rigid band approximation. Our prediction will be useful for the experimental exploration of the new antiperovskite compounds. (C) 2016 AIP Publishing LLC. |
| 文章类型 | Article |
| WOS标题词 | Science & Technology ; Physical Sciences |
| DOI | 10.1063/1.4940723 |
| 关键词[WOS] | TEMPERATURE-COEFFICIENT ; SUPERCONDUCTIVITY ; RESISTIVITY ; SYSTEM ; BEHAVIOR ; TI3ALC ; MN3GAC ; AG |
| 收录类别 | SCI |
| 语种 | 英语 |
| 项目资助者 | National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; National Natural Science Foundation of China(11574108 ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Foundation of President of the Institute of Solid State Physics, Chinese Academy of Sciences ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Foundation of Anhui Province(1408085QA12) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; Natural Science Research Project of Higher Education Institutions of Anhui Province(KJ2015A120) ; 11104099 ; 11104099 ; 11104099 ; 11104099 ; 11104099 ; 11104099 ; 11104099 ; 11104099 ; 11304320) ; 11304320) ; 11304320) ; 11304320) ; 11304320) ; 11304320) ; 11304320) ; 11304320) |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Applied |
| WOS记录号 | WOS:000369896300031 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/22130 |
| 专题 | 中科院固体物理研究所 |
| 作者单位 | 1.Huaibei Normal Univ, Sch Phys & Elect Informat, Huaibei 235000, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Ni-Na,Shao, Ding-Fu,Lu, Wen-Jian,et al. Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi(3) (X = C, N): A first-principles investigation[J]. JOURNAL OF APPLIED PHYSICS,2016,119(4):1-8. |
| APA | Wang, Ni-Na,Shao, Ding-Fu,Lu, Wen-Jian,&Lu, Hong-Yan.(2016).Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi(3) (X = C, N): A first-principles investigation.JOURNAL OF APPLIED PHYSICS,119(4),1-8. |
| MLA | Wang, Ni-Na,et al."Mechanical and electronic properties of antiperovskite Ti-based compounds AXTi(3) (X = C, N): A first-principles investigation".JOURNAL OF APPLIED PHYSICS 119.4(2016):1-8. |
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