Calculation of multipolar exchange interactions in spin-orbital coupled systems

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in local density approximation+U electronic structure calculation. Within the mean field approximation, exchange constants can be mapped into a...

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Bibliographic Details
Published in:Physical review letters 2014-02, Vol.112 (7), p.077203-077203, Article 077203
Main Authors: Pi, Shu-Ting, Nanguneri, Ravindra, Savrasov, Sergey
Format: Article
Language:English
Subjects:
Approximation
Constants
Density
Exchange
Joining
Mathematical analysis
Quadrupoles
Uranium
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Summary:A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in local density approximation+U electronic structure calculation. Within the mean field approximation, exchange constants can be mapped into a series of total energy calculations by the pair-flip approximation technique. The application to uranium dioxide shows an antiferromagnetic superexchange coupling in dipoles but a ferromagnetic one in quadrupoles which is very different from past studies. Further calculation of the spin-lattice interaction indicates it is of the same order with the superexchange and characterizes the overall behavior of the quadrupolar part as a competition between them.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.112.077203