缺陷对面心立方钚磁性能的影响
The influence of defects on magnetic properties of fcc-Pu
摘要：
在密度泛函理论的框架下，研究了空位和间隙原子对钚磁性的影响。采用改进的嵌入原子模型（MEAM）的分子动力学方法计算了不同类型缺陷引起的晶体结构弛豫。采用LDA+U+SO（Local Density Approximation with Explicit Inclusion of Coulomb and Spin-Orbital Interactions）方法，以矩阵不变形式描述了含这两种缺陷的钚中的关联效应.计算结果表明，在Pu的$f$ -壳层中，空位和空位引起的局域磁矩与退火Pu的实验数据符合得很好.磁性的出现是由于自旋-轨道相互作用和交换相互作用之间的微妙平衡被破坏。
英文摘要：
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using the molecular dynamic method with modified embedded atom model (MEAM). The LDA+U+SO (Local Density Approximation with explicit inclusion of Coulomb and spin-orbital interactions) method in matrix invariant form was applied to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in $f$-shell of Pu in good agreement with experimental data for annealed Pu. Magnetism appears due to destroying of delicate balance between spin-orbital and exchange interactions.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
