MS DefectPro
计算固态材料中点缺陷的电子和结构性质
点缺陷（如空位、置换、间隙原子和反位）即使在低浓度下，也会对晶体的电子、光学、结构和力学性能产生显著影响。因此，预测缺陷浓度并了解哪种缺陷类型占主导地位，在固态材料科学中至关重要。MS DefectPro 提供了一个用于预测缺陷形成能及相关性质的综合平台。
核心能力
Build atomistic structures of point defects such as vacancies, substitutions, interstitials, and antisites within a known crystal structure
Calculate defect formation energy with Density Functional Theory as a function of charge state and chemical potential, including correction energy for charged defects
Visualize defect formation energies, charge distribution, and spin density
预约MS DefectPro演示
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