Anion effects on electronic structure and electrodynamic properties of the Mott insulator kappa-(BEDT-TTF)(2)Ag-2(CN)(3)

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    BASIS-SET;    CHARGE;    METALS;    TRANSITION;   

DOI  :  10.1103/PhysRevB.94.161105

来源: SCIE

【 摘 要 】

The Mott insulator kappa-(BEDT-TTF)(2)Ag-2(CN)(3) forms a highly-frustrated triangular lattice of S = 1/2 dimers with a possible quantum-spin-liquid state. Our experimental and numerical studies reveal the emergence of a slight charge imbalance between crystallographically inequivalent sites, relaxor dielectric response, and hopping dc transport. In a broader perspective we conclude that the universal properties of strongly-correlated charge-transfer salts with spin liquid state are an anion-supported valence band and cyanide-induced quasidegenerate electronic configurations in the relaxed state. The generic low-energy excitations are caused by charged domain walls rather than by fluctuating electric dipoles. They give rise to glassy dynamics characteristic of dimerized Mott insulators, including the sibling compound kappa-(BEDT-TTF)(2)Cu-2(CN)3.

【 授权许可】

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