Document Detail

First-principle investigation of magnetic coupling mechanism in hypothesized A-site-ordered perovskite YMn(3) Sc(4) O(12).
MedLine Citation:
PMID:  21968825     Owner:  NLM     Status:  Publisher    
We have systematically investigated the electronic and magnetic properties of hypothesized A-site-ordered perovskite YMn(3) Sc(4) O(12) using first-principle calculation based on the density functional theory. Our calculated results predict that YMn(3) Sc(4) O(12) is both thermodynamically and mechanically stable and its ground state is antiferromagnetic insulator. The Mn(3+) is in the high-spin state. More importantly, by comparison to YMn(3) Al(4) O(12) , we point out that the empty Sc 3d orbital provides the MnOScOMn superexchange interaction, which is similar to its isostructural perovskite CaCu(3) Ti(4) O(12) , and enhances the antiferromagnetic interaction between Mn ions. From these calculations, we can clearly see that the empty 3d orbital plays an important role to realize superexchange interaction. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011.
Hongping Li; Shuhui Lv; Yijia Bai; Yanjie Xia; Xiaojuan Liu; Jian Meng
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-10-4
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  -     Publication Date:  2011 Oct 
Date Detail:
Created Date:  2011-10-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2011 Wiley Periodicals, Inc.
State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China; Graduate School, Chinese Academy of Sciences, Beijing 10049, People's Republic of China.
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