Crystal field and magnetic structure of UO$_{2}$: a computational probe of the multi-determinantal ground and excited states
Crystal field and magnetic structure of UO$_{2}$: a computational probe of the multi-determinantal ground and excited states
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DOI：
10.1103/physrevb.83.085106
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发表时间：
2010-03
期刊：
影响因子：
--
通讯作者：
F. Zhou;Vidvuds Ozolicnvs
中科院分区：
文献类型：
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作者：
F. Zhou;Vidvuds Ozolicnvs
UO${2}$的性质是由丰富的f$$电子物理机制决定的，包括电子库仑相互作用、自旋轨道效应和晶体场效应，以及离子间的多极耦合。我们提出了一个全面的理论研究的电子结构的UO${2}$使用自洽DFT+$U$计算和模型哈密顿量的组合应用。得到了U$^{4+}$的$\Gamma_{5}$基态和晶场激发能$\Gamma_{5} \rightarrow \Gamma_{3，4，1}$，与实验符合得很好。我们还研究了竞争的非共线磁结构，并确认3-k为T=0 K的基态磁结构的UO $_2 $。
The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of the electronic structure of UO$_{2}$ using a combined application of self-consistent DFT+$U$ calculations and a model Hamiltonian. The $\Gamma_{5}$ ground state of U$^{4+}$ and the energies of crystal field excitations $\Gamma_{5} \rightarrow \Gamma_{3,4,1}$ are reproduced in very good agreement with experiment. We also investigate competing non-collinear magnetic structures and confirm 3-k as the T=0 K ground state magnetic structure of UO$_2$.