SPIN-POLARIZED RELATIVISTIC LINEAR-MUFFIN-TIN-ORBITAL METHOD - VOLUME-DEPENDENT ELECTRONIC-STRUCTURE AND MAGNETIC-MOMENT OF PLUTONIUM

被引：106

作者：

SOLOVYEV, IV

LIECHTENSTEIN, AI

GUBANOV, VA

ANTROPOV, VP

ANDERSEN, OK

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH, W-7000 STUTTGART 80, GERMANY

[2] ACAD SCI USSR, INST MET PHYS, SVERDLOSK 145, USSR

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.43.14414

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The linear-muffin-tin-orbital method is generalized to the case of relativistic and spin-polarized self-consistent band calculations. Our formalism is analogous to the standard orthogonal-linear-muffin-tin-orbital formalism, except that the potential functions and the potential parameters are now matrices. The method is used to perform density-functional calculations for fcc plutonium with different atomic volumes. The formation of spin and orbital magnetic moments, as well as the changes in the energy bands for volume changes corresponding to the alpha-delta transition, are investigated. The calculated magnetic moments agree quite well with the experimental ones.

引用

页码：14414 / 14422

页数：9

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