摘要
根据密度泛函理论(DFT),采用“总体能量-平面波”超软赝势方法,对不同的Ga掺杂浓度的ZnO晶体几何结构进行了优化,从理论上给出了Ga掺杂ZnO晶体结构参数及性质,为ZnO材料的掺杂改性研究提供了理论依据。计算了Ga掺杂情况下ZnO晶体的总体能量、能带结构、总体态密度、分波态密度。分析了Ga掺杂对ZnO晶体电子结构和光学吸收带边的影响。
The geometry structure of ZnO crystal was optimized about a series of Ga-doped cases, was performed by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density function theory （DFT）, and the parameters and properties of structure were given, the theory data were offered for the research of doped changing parameter in ZnO. The calculation of total energy, energy band structure, and total electronic density of states and partial density of states of ZnO were carried out, Ga-doping effects on electronic and structural properties of ZnO crystal.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2005年第8期1268-1272,共5页
Journal of Functional Materials
基金
国家自然科学基金资助项目(10271093
60472068)
