Spin-orbit coupling in the actinide elements:: A critical evaluation of theoretical equilibrium volumes -: art. no. 035103

被引:81
作者
Nordström, L
Wills, JM
Andersson, PH
Söderlind, P
Eriksson, O
机构
[1] Uppsala Univ, Dept Phys, Uppsala, Sweden
[2] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA
[3] Univ Calif Lawrence Livermore Natl Lab, Phys Directorate, Livermore, CA 94550 USA
来源
PHYSICAL REVIEW B | 2001年 / 63卷 / 03期
关键词
D O I
10.1103/PhysRevB.63.035103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The difficulty of converging the contribution of the spin-orbit interaction to the total energy within an ls basis in actinide electronic structure calculations is discussed in detail. In particular, it is demonstrated that the source of the poor convergence is the treatment of the actinide 6p states. The limitation of the standard approach to relativity in full potential methods is manifested in muffin-tin based methods by a dependence of the total energy on the choice of muffin-tin radius. Despite this limitation it is found that structural phase stabilities are not affected, nor are pressure induced phase transitions. In order to treat the relativistic spin-orbit coupling in as large a part of space as possible one should, in muffin-tin based calculations, use a radius that is touching, or near touching, for all calculated volumes.
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页数:5
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