《Table 3 The electronic charges and magnetic moments of all atoms in Fe2Si unit cell》
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《First Principle Calculation of Electromagnetic Mechanism for Fe_2Si Bulk Material》
The generalized gradient approximation(GGA)[13]with the Perdew-Burke-Ernzerhof(PBE)form and the local density approximation(LDA)with the CA–PZ have been executed for calculated the total energy[12].Table 1 shows the total energy of Fe2Si bulk with GGA+U method is lower than that with the GGA method and LDA+U method,which means the system is stabilizer using GGA+U method,and the lattice constants are closed to the experimental value.So,the exchange correlation function was adopted PBE,the nonlocal gradient corrected exchange correlation functional was adopted GGA+U(1 eV).
图表编号 | XD0043325500 严禁用于非法目的 |
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绘制时间 | 2019.02.01 |
作者 | 李瑞杰、CEN Weifu、杨吟野、Lü Lin、XIE Quan |
绘制单位 | College of Big Data and Information Engineering, Guizhou University、Special and Key Laboratory of Guizhou Provincial Higher Education for Photoelectric Information Analysis and Processing, Guizhou Minzu University、Special and Key Laboratory of Guizhou Pro |
更多格式 | 高清、无水印(增值服务) |
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