LaNi5电子与能量结构的全电子计算

在全电子水平上,基于广义梯度近似(GGA)密度泛函和全势能线性缀加平面波方法(FLAPW),计算给出了LaNi5的晶体结构、能带结构、电子密度、状态密度(DOS),以及势能结构;并比较分析了自旋极化(Spin-Polarization)对这些性质的影响.全电子计算的晶体结构与实验结果符合得很好;考虑自旋极化后,仅计算出能量约为降低,而对优化结构的影响不明显.?

Full-electronic calculations on the equilibrium structure and energy of LaNi5 crystal

Based on the generalized gradient approximation (GGA) of density function and the Full-potential linearized augmented plane wave (FLAPW), the equilibrium structure, energy bands, electronic density, density of states (DOS) and the structure of potential are calculated through the Full-electronic method. And the influences of spin-polarization to these properties are also analysed. The results indicate that the optimized structure of LaNi_5 crystals, which is calculated from the Full-electronic method, is exactly agreed with the experiments. Only energy is a little lower than before, but the crystal structure is not evident difference, when the effect of spin-polarization is included.