期刊
PHYSICAL REVIEW LETTERS
卷 112, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.112.077203
关键词
-
资金
- U.S. DOE Nuclear Energy University Program [00088708]
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.
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