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采用基于第一性原理的密度泛函理论全势线性扩展平面波法 ,首先对CoSi的晶胞参数进行优化计算 ,CoSi多粒子系统的最低能量为 - 1346 8 4 2 97Ry ,此时其晶胞处于最稳态 ,与最稳态对应的晶胞体积V0 等于 5 89 936 0a .u .3,晶胞参数为a =b =c =0 4 4 38nm ;然后计算了优化后的CoSi的电子结构及Si侧Al掺杂的CoSi0 75Al0 2 5的电子结构并分析了两者的电子结构特征 ,计算的CoSi电子能态密度与已有的计算结果整体形貌相同 ,但存在局部差异 ,Al掺杂后费米面发生了偏移 ;最后探讨了两者的电子结构对热电性能的影响 ,Al掺杂可提高CoSi的材料参数B ,因此有望提高其热电性能
Based on the first-principle density functional theory (PLFG) PLSF method, the cell parameters of CoSi are optimized firstly. The lowest energy of CoSi multiparticle system is - 1346 8 4 2 97Ry, The most stable and corresponding steady-state volume of the unit cell V0 is 5 89 936 0 a .u. 3, and the unit cell parameters are a = b = c = 0 4 4 38 nm. Then the electronic structure of the optimized CoSi The electronic structure of Si-side Al-doped CoSi0 75Al0 2 5 is analyzed and the electronic structures of the two are analyzed. The computed energy density of CoSi is the same as that of the existing calculation, but there is a local difference. After Al doping Fermi surface offset; Finally, the impact of the electronic structure of the two on the thermoelectric properties, Al doping can improve the CoSi material parameters B, it is expected to improve its thermoelectric properties