β-Ga_2O_3及Cr掺杂β-Ga_2O_3电子结构的第一性原理计算  

First-principles Calculation of Electronic Structures of β-Ga2O3 and Cr-Doped β-Ga2O3

作　　者：李伟[1] 梁二军[1,2] 邢怀中[1] 丁宗玲[1] 陈效双[3] 

机构地区：[1]东华大学物理系 [2]郑州大学教育部材料物理重点实验室,郑州450052 [3]中国科学院上海技术物理研究所红外物理国家重点实验室

出　　处：《材料导报》2007年第F05期250-252,共3页Materials Reports

基　　金：东华大学引进人才基金资助课题;河南省高校创新人才工程基金资助课题(1999-125)

摘　　要：运用第一性原理密度泛函理论(DFT)计算了不同交换关联势下单斜晶系β-Ga2O3的总能量、晶格常数、总态密度、分波态密度及能带结构。理论计算结果表明:单斜晶系β-Ga2O3在局域密度近似(LDA)和广义梯度近似(GGA)下的晶格常数和带隙与实验值基本相符,其中LDA近似得到的晶格常数与实验值更接近;β-Ga2O3比六方晶系结构的α-Ga2O3更加稳定,但带隙比α-Ga2O3略小;Cr掺杂导致β-Ga2O3禁带宽度变小,费米能级处的态密度不为零,即变为半金属。The total energy, lattice constants, total and partial density of states and band structure of monoclinic β-Ga2O3 calculated by the first-principles density functional theory （DFT） under different exchange correlation potentials. It is shown that the calculated lattice constants and band-gap values of β-Ga2O3 by LDA and GGA methods are in accordance with while the lattice constants obtained by LDA agree better with the experimental values. The β-Ga2O3 is more Stable than the hexagonal α-Ga2O3, but its band gap is narrower than that of the latter. Chromium doping results in a decrease of the band gap and a nonzero density of states across the Fermi level, i.e. Cr doped β-Ga2O3 is a half metal.

关 键 词：β-Ga2O3 电子结构 第一性原理 铬掺杂 

分 类 号：TN304[电子电信—物理电子学]