武汉工程大学学报2011，Vol.33Issue(4)：7-11,16,6.DOI:10.3969/j.issn.1674-2869.2011.04.002
CeO2掺杂Mn的密度泛函理论
Density functional theory study of Mn-doped CeO2 crystal
摘要
Abstract
The geometry structure of CeO2 crystal was optimized in a series of Mn-doped cases by adopting the method of first principle based upon the density functional theory (DFT), and the parameters, total energy, density of states and band structure of the CeO2 and Mn-doping CeO2 were also studied. Mn-doping effects on electronic structure of CeO2 were analyzed, which provided a theoretical basis for the CeO2 material doping modification research.关键词
CeO2/密度泛函理论/掺杂Key words
CeO2/ density functional theory/ doped分类
化学化工引用本文复制引用
闫志国,周小渊,徐艳萍,宣爱国,吴元欣..CeO2掺杂Mn的密度泛函理论[J].武汉工程大学学报,2011,33(4):7-11,16,6.基金项目
国家自然科学基金(20906073) （20906073）
武汉市科技晨光计划项目(200750731258) （200750731258）
