原子与分子物理学报, 2004, 21 (3): 366, 网络出版: 2006-06-11  

LaNi5电子与能量结构的全电子计算

Full-electronic calculations on the equilibrium structure and energy of LaNi5 crystal
作者单位
1 四川大学原子与分子物理研究所,成都,610065
2 中国工程物理研究院919信箱213分箱,绵阳,621900
摘要
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。
Abstract
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 LaNi5 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.

齐新华, 高涛, 朱正和, 李跃勋, 陈波, 范智剑. LaNi5电子与能量结构的全电子计算[J]. 原子与分子物理学报, 2004, 21(3): 366. 齐新华, 高涛, 朱正和, 李跃勋, 陈波, 范智剑. Full-electronic calculations on the equilibrium structure and energy of LaNi5 crystal[J]. Journal of Atomic and Molecular Physics, 2004, 21(3): 366.

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