First-principles calculations of YMn2

被引：1

作者：

Iwasaki, S. ^{[1
]}

Fukazawa, T. ^{[2
]}

Ogura, M. ^{[1
]}

Akai, H. ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan

[2] Osaka Univ, Grad Sch Engn Sci, Toyonaka, Osaka 5608531, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷

关键词：

magnetic structure; first-principles calculation; YMn2; magneto-volume effect; density functional theory;

D O I：

10.1143/JPSJS.81SB.SB032

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure and magnetism of YMn2 are discussed on the basis of the density functional theory within the local density approximation (LDA). The origin of discrepancies that have been observed so far between experimental and theoretical conclusions are discussed. It is concluded that both the LDA and generalized gradient approximation (GGA) seem not reliable to make convincing arguments of the magnetic properties of YMn2, and thus a theory going beyond the local or semi-local treatments is necessary.

引用

页数：4

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