Computational design of axion insulators based on 5d spinel compounds

Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site...

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Bibliographic Details
Published in:Physical review letters 2012-04, Vol.108 (14), p.146601-146601
Main Authors: Wan, Xiangang, Vishwanath, Ashvin, Savrasov, Sergey Y
Format: Article
Language:English
Online Access:Get full text
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Summary:Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site Coulomb correlation U and exotic electronic properties, in particular, a large magnetoelectric coupling characteristic of axion electrodynamics. Depending on U, other electronic phases including a 3D Weyl semimetal and Mott insulator are also shown to occur.
ISSN:1079-7114
DOI:10.1103/PhysRevLett.108.146601