Special electronic structures of inverse spinels LiMVO4(M = Ni and Cu): a first-principles study

被引：4

作者：

Li, S. ^{[1
]}

Yang, Z. Q.

机构：

[1] Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China

来源：

EUROPEAN PHYSICAL JOURNAL B | 2010年 / 78卷 / 03期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MAGNETIC-PROPERTIES; LICUVO4; LINIVO4; MULTIFERROICITY; LIMN2O4;

D O I：

10.1140/epjb/e2010-10284-8

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The special behaviours of a random distribution of ions in LiNiVO4 and noncollinear magnetic structures in LiCuVO4 are studied based on density functional theory. For LiNiVO4, the random distribution of Li/Ni ions is ascribed to the cubic ground-state structure of the compound. When Li and Ni ions are distributed alternately and homogeneously, an antiferromagnetic structure is found to be the ground state. Both on-site Coulomb interaction and spin-orbit coupling are found to be essential for LiCuVO4 to acquire the correct noncollinear magnetic structure. Semiconductor bands with a gap of 1.4 eV are obtained for the compound with the noncollinear magnetic structure. The reason for the spin on Cu2+ rotating only in the xy plane is discussed.

引用

页码：299 / 304

页数：6

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