First principles simulations of the magnetic and structural properties of Iron

被引：33

作者：

García-Suárez, V

Newman, C

Lambert, C

Pruneda, J

Ferrer, J

机构：

[1] Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain

[2] Univ Lancaster, Dept Phys, Lancaster LA1 4YB, England

来源：

EUROPEAN PHYSICAL JOURNAL B | 2004年 / 40卷 / 04期

关键词：

D O I：

10.1140/epjb/e2004-00265-y

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Angstrom.

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收藏

页码：371 / 377

页数：7

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