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- W3014440089 abstract "We systematically derive low-energy effective Hamiltonians for molecular conductors $beta^prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls the inter-dimer transfer integrals and the interaction parameters. The effective models are solved using the exact diagonalization method and the antiferromagnetic ordered moment is shown to be significantly suppressed {around the spin-liquid candidate of $X$=EtMe$_{3}$Sb , which is reported in experiments. We also show that both the geometrical frustration and the off-site interactions play essential roles in the suppression of antiferromagnetic ordering. This systematic derivation and analysis of the low-energy effective Hamiltonians offer a firm basis to clarify the nature of the quantum spin liquid found in $beta^prime$-EtMe$_{3}$Sb[Pd(dmit)$_{2}$]$_{2}$." @default.
- W3014440089 created "2020-04-10" @default.
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- W3014440089 date "2020-04-02" @default.
- W3014440089 modified "2023-09-27" @default.
- W3014440089 title "Electronic Correlation and Geometrical Frustration in Molecular Conductors -- A Systematic ab initio Study of $beta^prime$-$X$[Pd(dmit)$_{2}$]$_{2}$" @default.
- W3014440089 hasPublicationYear "2020" @default.
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