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采用密度泛函理论的定域密度和一般梯度近似,研究了Si3P45个相的结构、电子和弹性性质.考虑的Si3P4结构包括分别具有空间群P63/ m, Fd-3 m, P-42 m,I M-3 M, P-43 m的β,γ,膺立方、立方和缺损立方相.总的能量计算表明,具有缺损闪锌矿结构的膺立方和缺损立方相相对于其它相能量最低,因而是最稳定的2个相.弹性常数计算表明,两个相对稳定的相有大的应变模量,因而结构上较硬.能带结构和分波态密度计算表明,在两种近似下,膺立方和缺损立方是半导体,而β,γ和立方相是金属.
The structure, electronic and elastic properties of Si3P45 phases were investigated by using density functional theory (DFT) and general gradient approximation. The Si3P4 structures considered include three groups of P63 / m, Fd-3m, P-42m, Β, γ, Cube, Cubic and Defective Cubic Phase of I M-3 M, P-43 m. The total energy calculations show that the eigen-cubes and the defect cubes with the defect sphalerite structure have the lowest energy relative to other phases, Which is the most stable phase 2. The calculation of elastic constants shows that the two relatively stable phase has a large strain modulus and thus is structurally hard.The energy band structure and the decoupling state density calculations show that under the two approximations, Cube and defect cube are semiconductors, while β, γ and cubic phases are metals.