期刊
PHYSICAL REVIEW LETTERS
卷 96, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.96.205505
关键词
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We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr2O4 within density-functional theory. By mapping local spin density approximation plus Hubbard U (LSDA+U) phonon calculations onto a Heisenberg-like model, we developed a method to calculate exchange derivatives and subsequently the spin-phonon coupling parameter from first principles.
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