铀氮氟化物UNF电子、磁性和成键特性的第一性原理研究
First principles investigations of electronic, magnetic and bonding peculiarities of uranium nitride-fluoride UNF
摘要：
基于密度泛函理论的几何优化和磁结构研究，与UO 2等电子的独特的铀氮氟化物UNF，显示出独特的差异化的物理性质。这种对氧化物的特异性与混合的阴离子亚晶格和层状的四元结构有关，其特征在于由离子型[F2]2-酮夹层的共价型[U2 N2]2+基序，并在本文中用电子定位函数图进行了说明。特别是离子共价化学图像显示，基于重叠布居分析，较强的U-N键合相对于N-F和d（U-N）< d（U-F）距离。基于LDA+U计算，基态磁性结构是绝缘反铁磁体，每个磁性子单元具有2个玻尔磁子磁化强度和~2 eV带隙。
英文摘要：
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such specificities versus the oxide are related with the mixed anionic sublattices and the layered-like tetragonal structure characterized by covalent like [U2N2]2+motifs interlayered by ionic like [F2]2- ones and illustrated herein with electron localization function graphs. Particularly the ionocovalent chemical picture shows, based on overlap population analyses, stronger U-N bonding versus N-F and d(U-N) < d(U-F) distances. Based on LDA+U calculations the ground state magnetic structure is insulating antiferromagnet with 2 Bohr Magnetons magnetization per magnetic subcell and ~2 eV band gap.
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