期刊
PHYSICAL REVIEW LETTERS
卷 97, 期 15, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.97.156402
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By combining ab initio results for the electronic structure and phonon spectrum with the group theory, we establish the origin of the Verwey transition in Fe3O4. Two primary order parameters with X-3 and Delta(5) symmetries are identified. They induce the phase transformation from the high-temperature cubic to the low-temperature monoclinic structure. The on-site Coulomb interaction U between 3d electrons at Fe ions plays a crucial role in this transition-it amplifies the coupling of phonons to conduction electrons and thus opens a gap at the Fermi energy.
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