摘要
采用基于密度泛函的平面波赝势方法(PWP)和广义梯度近似(GGA),计算了β相氮化硅(β-Si3N4)的电子结构和光学性质,得到的晶格常数、能带结构等均与实验结果较好符合.进一步还研究了β-Si3N4的光吸收系数以及禁带宽度随外压力的变化规律,为β-Si3N4材料在高压条件下的应用提供了理论参考.
Electrical structures and optical properties of β-Si3 N4 have been calculated by means of plane wave pseudo-petential method （PWP） with GGA. The results such as lattice constants and band structures are in good agreement with experimental data. Furthermore, the pressure-dependent coefficient and band gap of β-Si3N4 have also been calculated, which will be helpful in the application of Si3 N4 under high pressure.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第7期3585-3589,共5页
Acta Physica Sinica
基金
四川省教育厅重点基金项目(批准号:2005A092)
四川师范大学重点研究项目(批准号:037003)资助的课题.~~
关键词
β相氮化硅
电子结构
能带结构
光学性质
β-Si3 N4, electrical structure, band structure, optical properties
