怎么根据光谱数据判断化合物（科研干货分析FeS2和CoS2及与Li）

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使用软件：materials studio

Spin-polarized density functional theory calculations were performed using the CASTEP packagewith the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) exchange-correlation functional. The CoSand FeS was studied comparatively. The core electrons were treated with Ultrosoft Pseudopotentials. The cutoff energy for the plane wave expansion was 330 eV, and the Monkhorst-Pack k-point sampling was generated with a 3×3×3 grid. The SCF tolerance was set to be 5×10 eV/atom .

用CASTEP中的GGA (Generalized Gradient Approximatio) Perdew-Burke-Ernzerhof (PBE) 方法对CoS 、FeS 及LinFeS体系进行了DFT计算。计算中采用了超软赝势来模拟离子实与价电子之间的相互，忽略了内层电子效应。晶体波函数采用平面波基组展开，平面波截断能为330 eV，布里渊区积分的 Monkhorst-Pack网格参数设置为 3×3×3, 迭代过程的收敛精度为5×10eV/atom.