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中国物理学会期刊

含铀化合物UAl3和USn3电子结构的密度泛函研究

CSTR: 32037.14.aps.52.3142

Density functional theory study on the electronic structure of UAl3 a nd USn3

CSTR: 32037.14.aps.52.3142
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  • 用第一性原理的全势能LMTO密度泛函能带计算方法研究了具有简单立方Cu3Au 结构的含U化 合物UX3(X=Al, Sn)的电子结构.对于重原子U的相对论效应,除了用标量相对论 加以修正 外,还加入了自旋-轨道耦合的修正.研究结果定性地说明了由于不同的交换关联电子势场的 作用,在这两种结构相同的含U合金中,U的5f电子态具有完全不同的性质,即在UAl3和US n3中U的5f态分别表现为巡游扩展态和局域态行为,通过St

     

    We report an ab initio study on the electronic properties of 5f states in UX3( X=Al,Sn) by full-potential linear muffin tin orbitals L(S)DA calculations. The r elativistic effects which are quite remarkable for heavy atoms such as U, have b een treated by using scalar relativistic and spin-orbital coupling corrections. The calculations presented in this article have addressed following issues:first ly, the numerical results illustrates the different U 5f itineracy in UAl3 and USn3 qualitatively, and then the heavy fermion behavior of USn3 ;secondly, u sing Stuttgart-fatband analysis, we have confirmed the above conclusion quantita tively. In addition to the above results, the calculation involved in this resea rch has resolved the discrepancy between previous density functional theory stud ies on these compounds, especially the band structure dispersion in M-X directio n of simple cubic USn3. In conclusion, this study has approached a mo re precis e description for these uranium compounds on the basis of modern density functio nal theory calculation and described USn3 as a heavy fermion system d ue to its localized U 5f electronic states theoretically.

     

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