Near degeneracy and pseudo Jahn-Teller effects in mixed-valence ladders: The phase transition in NaV2O5

Article

关键词: MUFFIN-TIN ORBITALS;    ELECTRONIC-STRUCTURE;    SPIN GAP;    ALPHA'-NAV2O5;    COMPOUND;    DYNAMICS;    LA2CUO4;    ORDER;   

DOI  :  10.1103/PhysRevB.72.195117

来源: SCIE

【 摘 要 】

We analyze the electronic structure of a mixed-valence ladder system. We find that structural anisotropy and complex electron correlations lead to on-rung charge localization and insulating character. Charge fluctuations within the rung of the ladder interact strongly to the lattice degrees of freedom, which gives rise to large pseudo Jahn-Teller effects. The phase transition in NaV2O5 should be driven by this kind of mechanism.

【 授权许可】

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