人工晶体学报2017，Vol.46Issue(9)：1791-1797,7.
Mg掺杂对CaMnO3基热电氧化物电子结构及电性能的影响研究
Effect of Mg Doping on Electronic Structure and Electrical Properties of CaMnO3 Thermoelectric Oxide
摘要
Abstract
The electronic structure , density of states and charge populations of the Mg doped CaMnO 3 oxide for Ca site has been studied by the psudo-potential density funtional theory calculation method , the electrical properties of the doped oxide have been analyzed thereafter .The calculational results show that the Mg doped CaMnO3 oxide has indirect band gap yet , the band gap has been slightly decreased from 0. 756 eV to 0.734 eV.The peak value of density of states curves locates at -0.8 eV for the pure CaMnO3 oxide and the Mg doped CaMnO 3 oxide .The Mn contributes less to density of states at Fermi level , however the O atom and the Ca atom contribute more to density of states at Fermi level .The Mg has stronger capability of releasing electrons into the system than that of the Ca , it should belong to electron carrier doping type for the Mg doping for Ca for the CaMnO 3 oxide system .The Mg doping for Ca should enhance the electrical conduction capablity for the CaMnO 3 oxide , the electrical property should be strengthed .关键词
CaMnO3/Mg掺杂/电子结构Key words
CaMnO3/Mg doping/electronic structure分类
信息技术与安全科学引用本文复制引用
陈湘,任一新,张飞鹏,杨欢,张久兴,张忻..Mg掺杂对CaMnO3基热电氧化物电子结构及电性能的影响研究[J].人工晶体学报,2017,46(9):1791-1797,7.基金项目
国家自然科学基金(51572066) （51572066）
河南省自然科学基金(162300410007) （162300410007）
