Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1-xRhx)5B2 from first principles

被引：35
|
作者：
Samolyuk, German D. [1 ]
Fokwa, Boniface P. T.
Dronskowski, Richard
Miller, Gordon J.
机构：
[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
[2] Univ Aachen, Rhein Westfal TH Aachen, Inst Organ Chem, D-52056 Aachen, Germany
来源：
PHYSICAL REVIEW B | 2007年 / 76卷 / 09期
关键词：
D O I：
10.1103/PhysRevB.76.094404
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles, density-functional studies of the electronic structure, chemical bonding, ground-state magnetic ordering, and exchange-interaction parameters have been performed for the entire Sc2Fe(Ru1-xRhx)(5)B-2 series of magnetic compounds. The results indicate that their magnetic properties depend in an extremely sensitive way on the degree of band filling and bandwidth. Continuous substitution of Ru by Rh changes the ground state from an antiferromagnet to a ferromagnet, as well as increases the effective spin moment caused by filling the bands with five additional electrons per formula unit together with a narrowing of the 4d band. The correlations between the character of the chemical bonding and the resulting exchange couplings are discussed. The enhancement of Fe-Fe exchange coupling caused by Rh/Ru atoms is estimated. Trends for the macroscopic ordering temperatures are correctly reproduced.
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页数：12
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