摘要
运用第一性原理,基于密度泛函理论,计算了Cu分别以替位和空位两种方式掺杂SnO_2的电子结构和光电特性,并对两种掺杂方式做了一定的比较研究;磁性方面,主要研究了Cu、S共掺SnO_2后的磁学性能。计算表明,两种方式掺杂,都使SnO_2具有半金属特性,Cu原子将与周围的O原子发生强烈的交换作用,Cu原子对态密度的贡献主要在费米能级附近。相比之下,空位掺杂后的晶胞体积略大于替位掺杂后的SnO_2,对光的能量损耗也比替位掺杂的低。对于Cu、S共掺的体系,计算表明:每个Cu原子的掺入将产生0.46μB的磁矩,而一个S原子将引入0.36μB的磁矩,Cu原子周围的O原子也对磁矩有一定的贡献。经过分析,发现体系的磁性来源主要是Cu-3d和S-3p,以及Cu-3d与O-2p间的强烈耦合作用。
In terms of density functional theory,the electronic structure and optical properties of the Cu substitution doping and vacancy doping Sn02were tested,and also the combination of these two types of doping methods were researched.Considering the magnetism of Sn02,the magnetic properties after the Sn02doped with Cu,S were investigated.Calculation shows that the two ways of doping both make the Sn02have semimetal property and be a strong role in exchanging the Cu atom with the0atoms surrounding with it which contributes to the density of states mainly near the Fermi level.By contrast,the crystal cell volume after vacancy doped is slightly bigger than the substitution doped one.Meanwhile the light energy loss is lower too.The calculation results show that the mixed each Cu atoms will produce0.46jjlB magnetic moment,and one S atom will introduce0.36jjlB,and the0atoms around the Cu atom also have a certain contribution to the magnetic moment.Through the analysis,the system of the magnetic source mainly comes from Cu-3d and S-3p,and the strong coupling effect between Cu-3d and O-2p.
作者
魏里来
黄毅
张邦建
苗峰
WEI Li-lai;HUANG Yi;ZHANG Bang-jian;MIAO Feng(School of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu 610041, China)
出处
《人工晶体学报》
CSCD
北大核心
2017年第10期1978-1983,共6页
Journal of Synthetic Crystals
基金
中央高校基本科研业务费专项基金(2017NZYQN28)
关键词
二氧化锡
第一性原理
电子结构
介电函数
磁矩
tin oxide
the first principle
electronic structure
dielectric function
magnetic moment
