6和P6'相)的电子结构、光学性质和相变过程进行分析,研究能带结构、介电函数谱、反射谱和能量损失函数的变化机理. 研究发现,β→ P6→δ 相变是可行的,在室温下β→P6和P6→ δ相变的临界压强分别为42.9 和47.7 GPa; 相界的斜率为正值表明P6→δ 相变过程伴随着晶胞体积的塌缩; P6和P6' 相分别属于直接带隙和间接带隙半导体,能隙宽度分别为4.98和4.01 eV;得到了两相的零频介电常数; 反射谱表明,两相的强反射峰均位于真空紫外线区域,因此可以用作紫外光屏蔽或紫外探测材料; 在可见光区域,两相表现为近似透明.

"/>         6→δ transition takes place at room temperature. The critical pressures of the β→P6 and P6→δ transformations are 42.9 and 47.7~GPa, respectively. The phase transition from P6→δ is accompanied by the volume shrinkage. The calculated results also show that the P6 and P6' phases belong to direct bandgap and indirect bandgap semiconductors, respectively. The calculated band gaps are 4.98 and 4.01 eV for the P6 and P6' phases, respectively. Besides, the static dielectric constants are also obtained. The reflectivity shows that the two phases can serve as the shielding and detecting devices for ultraviolet radiation and they have optical transparent behaviors in the visible light region.

"/>     用密度泛函理论研究氮化硅新相的电子结构、光学性质和相变
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物理学报  2014, Vol. 63 Issue (4): 047101     doi:10.7498/aps.63.047101
凝聚物质:电子结构、电学、磁学和光学性质 当期目录| 过刊浏览| 高级检索     
用密度泛函理论研究氮化硅新相的电子结构、光学性质和相变
余本海, 陈东
信阳师范学院物理电子工程学院, 信阳 464000
Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory
Yu Ben-Hai, Chen Dong
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

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