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Hyperfine Interactions of ~(57)Fe in Pt_3Fe - Ab Initio and Moessbauer Effect Studies

机译:Pt_3Fe-Ab从头算和Moessbauer效应中〜(57)Fe的超精细相互作用

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摘要

The Mossbauer effect and ab initio investigations of an electric field gradient at ~(57)Pe nuclei in Pt_3Fe compound are presented. It is shown that nonzero ~(57)Fe electric field gradient exists in the cubic Pt_3Fe. Ab initio study of Pt_3Fe in antiferromagnetic state confirms the presence of electric field gradient at ~(57)Fe nuclei. Lattice, local valence electron (3d, 4p) and weakly bound 3p core electron contributions to electric field gradient are separated out and discussed in the context of the electronic structure changes upon the antiferromagnetic phase transition.
机译:提出了Pt_3Fe化合物〜(57)Pe核处电场梯度的Mossbauer效应和从头算的研究。结果表明,立方Pt_3Fe中存在非零的〜(57)Fe电场梯度。从头开始研究处于反铁磁状态的Pt_3Fe证实了〜(57)Fe核处存在电场梯度。在反铁磁相变时电子结构变化的背景下,将格子,局部价电子(3d,4p)和弱束缚的3p核心电子对电场梯度的贡献分开并讨论。

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