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采用密度泛函数理论框架下的第一性原理研究了Ti3SnC2的电子结构,利用GGA-PW91基组对Ti3SnC2晶体结构进行了优化,并计算了Ti3SnC2的能带结构、总态密度和各原子的分态密度。对能带和总态密度的计算结果表明,Ti3SnC2在费米能级处电子态密度较高,材料表现出较强的金属性,同时材料的导电性为各向异性。Ti3SnC2各原子的分态密度图的计算结果表明,其导电性主要由Ti2的3d电子决定,Ti1的3d态电子、Sn的5p态电子和C的2p态电子也有少量贡献。决定材料电学性质的主要是Ti的3d、Sn的5p和C的2p态电子的p-d电子轨道杂化,而p-d电子轨道杂化成键则使材料具有比较稳定的结构。
The electronic structure of Ti3SnC2 was studied by the first principle under the framework of density functional theory. The crystal structure of Ti3SnC2 was optimized by GGA-PW91 basis set. The energy band structure, total density of states and atomic number of Ti3SnC2 State density. The calculated results of the band and the total state density show that the Ti3SnC2 has a higher electron density at the Fermi level, the material shows a stronger metallicity, and the conductivity of the material is anisotropic. The calculated results of the densitometric density diagrams of Ti3SnC2 atoms show that the conductivity is mainly determined by the 3d electrons of Ti2, and the 3d states of Ti1, the 5p states of Sn and the 2p states of C also contribute a small amount. The electrical properties of the material are mainly determined by the p-d electron orbital hybridization of the 2p-state electrons of Ti 3d, Sn 5p and C, while the p-d electron orbital hybridization results in a more stable structure of the material.