:First-principles Study of Divalent ⅡA and Transition ⅡB Metals Doping into Cu_2O
- ISSN号:1000-2413
- 期刊名称:《武汉理工大学学报:材料科学英文版》
- 时间:0
- 分类:O561.2[理学—原子与分子物理;理学—物理] O614.33[理学—无机化学;理学—化学]
- 作者机构:[1]Faculty of Materials Science & Engineering, Hubei University, Wuhan 430062, China, [2]Faculty of Physics and Electronic Technology,Hubei University, Wuhan 430062, China
- 相关基金:Funded by the National Natural Science Foundation of China (Nos.50972041, 61274010), Program for New Century Excellent Talents in University, Ministry of Education of China (No.NCET- 09-0135), Research Fund for the Doctoral Program of Higher Education of China (Nos.20124208110005, 20124208120006), the Natural Science Foundation of Hubei Province (No.2011CDA81), and Science Foundation of Hubei Provincial Department of Education (No.D20131001)
关键词:
第一性原理, 二价, 密度泛函理论, CU2O, 过渡金属, 缺陷形成, N型掺杂, 局域态密度, Cu2O, n-type doping, divalent metals, electronic structure, defect formation