TY - JOUR
T1 - Importance of anisotropy in the spin-liquid candidate Me 3EtSb[Pd(dmit)2]2
AU - Jacko, A. C.
AU - Tocchio, Luca F.
AU - Jeschke, Harald Olaf
AU - Valentí, Roser
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2013/10/31
Y1 - 2013/10/31
N2 - Organic charge-transfer salts based on the molecule Pd(dmit)2 display strong electronic correlations and geometrical frustration, leading to spin-liquid, valence bond solid, and superconducting states, among other interesting phases. The low-energy electronic degrees of freedom of these materials are often described by a single band model: a triangular lattice with a molecular orbital representing a Pd(dmit)2 dimer on each site. We use ab initio electronic structure calculations to construct and parametrize low-energy effective model Hamiltonians for a class of Me4-n Et nX[Pd(dmit)2]2 (X= As, P, N, Sb) salts and investigate how best to model these systems by using variational Monte Carlo simulations. Our findings suggest that the prevailing model of these systems as a t-t′ triangular lattice is incomplete and that a fully anisotropic triangular lattice description produces importantly different results, including a significant lowering of the critical U of the spin-liquid phase.
AB - Organic charge-transfer salts based on the molecule Pd(dmit)2 display strong electronic correlations and geometrical frustration, leading to spin-liquid, valence bond solid, and superconducting states, among other interesting phases. The low-energy electronic degrees of freedom of these materials are often described by a single band model: a triangular lattice with a molecular orbital representing a Pd(dmit)2 dimer on each site. We use ab initio electronic structure calculations to construct and parametrize low-energy effective model Hamiltonians for a class of Me4-n Et nX[Pd(dmit)2]2 (X= As, P, N, Sb) salts and investigate how best to model these systems by using variational Monte Carlo simulations. Our findings suggest that the prevailing model of these systems as a t-t′ triangular lattice is incomplete and that a fully anisotropic triangular lattice description produces importantly different results, including a significant lowering of the critical U of the spin-liquid phase.
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U2 - 10.1103/PhysRevB.88.155139
DO - 10.1103/PhysRevB.88.155139
M3 - Article
AN - SCOPUS:84887098257
VL - 88
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 15
M1 - 155139
ER -