First Principles Study of Dopant Site Selectivity in Ordered Perovskite CaCu3Ti4O12  

作　　者：XU Li-Chun WANG Ru-Zhi DENG Yang YAN Hui 徐利春;王如志;邓杨;严辉(Laboratory of Thin Film Materials,College of Materials Science and Engineering,Beijing University of Technology,Beijing 100124)

机构地区：[1]Laboratory of Thin Film Materials,College of Materials Science and Engineering,Beijing University of Technology,Beijing 100124

出　　处：《Chinese Physics Letters》2011年第3期163-166,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 11074017 and 51032002;the IHLB(No PHR201007101),the Beijing Nova Program(No 2008B10);the Beijing Natural Science Foundation(No 1102006);the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the Ministry of Education.

摘　　要：We investigate the dopant site selectivity of CaCu_(3)Ti_(4)O_(12)(CCTO)using the first principles calculations.Our results show that,for four cases of possible occupancy by La atom,lattice expansions and formation enthalpies with different dopant quantities indicate that doped La cations are preferentially substituted for Ca sites in CaCu_(3)Ti_(4)O_(12),which is excellent in agreement with the experimental observation(Choi et al.Adv.Mater.21(2009)885).Furthermore,more interesting information of doping is also explored by the analysis of density of states and it is found that La substituting for Cu may advance the electron conduction in CCTO.It supplies a potential solution for limitations of CCTO devices by exploring the effect when La substitutes for Cu sites in the CCTO crystal.

关 键 词：CACU3TI4O12 CCTO LIMITATIONS 

分 类 号：TQ1[化学工程]