Electron correlation and spin-orbit coupling effects in US3 and USe3.
Electron correlation and spin-orbit coupling effects in US3 and USe3.
复制标题
DOI：
10.1063/1.4769077
复制
发表时间：
2012-12
期刊：
影响因子：
--
通讯作者：
Yu Yang;Wei Yang;Ping Zhang
中科院分区：
文献类型：
--
作者：
Yu Yang;Wei Yang;Ping Zhang
采用密度泛函理论（DFT）+U方法研究了US（3）和USe（3）中的电子关联和自旋轨道耦合（SOC）效应.我们的计算表明，包括U项是必不可少的，以获得它们的能带隙，表明铀5f电子的强关联效应。考虑SOC效应后，US（3）和USe（3）的电子带隙略有减小，但费米能级附近的能带形状发生了很大变化。结果，US（3）具有直接带隙，而USe（3）具有间接带隙。我们的计算预言US（3）和USe（3）都是反铁磁绝缘体，与相应的实验结果一致。基于我们的DFT+U计算，我们系统地给出了US（3）和USe（3）的基态电子、力学和拉曼性质。
A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US(3) and USe(3). Our calculations reveal that inclusion of the U term is essential to get energy band gaps for them, indicating the strong correlation effects for uranium 5f electrons. Taking consideration of the SOC effect results in small reduction on the electronic band gaps of US(3) and USe(3), but largely changes the energy band shapes around the Fermi energy. As a result, US(3) has a direct band gap while USe(3) has an indirect one. Our calculations predict that both US(3) and USe(3) are antiferromagnetic insulators, in agreement with corresponding experimental results. Based on our DFT+U calculations, we systematically present the ground-state electronic, mechanical, and Raman properties for US(3) and USe(3).