Relativistic band-structure calculations for electronic properties of actinide dioxides

被引：17

作者：

Maehira, Takahiro ^{[1
]}

Hotta, Takashi

机构：

[1] Univ Ryukyus, Fac Sci, Nishihara, Okinawa 9030213, Japan

[2] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2007年 / 310卷 / 02期

基金：

日本学术振兴会;

关键词：

band theory; RLAPW method; ThO2; UO2; NpO2; PuO2;

D O I：

10.1016/j.jmmm.2006.10.127

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Energy band structures of actinide dioxides AnO(2) (An = Th, U, Np, and Pu) are investigated by a relativistic linear augmented-planewave method with the exchange-correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric. field states, we point out the problem in the application of the LDA to AnO(2). (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：754 / 756

页数：3

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