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Crystal structure and band parameters of mixed crystals derived from quantum spin liquid β′‐EtMe 3 Sb[Pd(dmit) 2 ] 2 (dmit = 1,3‐dithiol‐2‐thione‐4,5‐dithiolate)
Author(s) -
Kato Reizo,
Fukunaga Takeo,
Yamamoto Hiroshi M.,
Ueda Kohei,
Hengbo Cui
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201100645
Subject(s) - dimer , mott insulator , crystallography , lattice (music) , hexagonal lattice , crystal structure , condensed matter physics , ion , chemistry , intermolecular force , molecule , materials science , physics , antiferromagnetism , organic chemistry , acoustics
A molecular Mott insulator β′‐EtMe 3 Sb[Pd(dmit) 2 ] 2 with a quasi‐triangular lattice of a dimer unit [Pd(dmit) 2 ] 2 −exhibits quantum spin liquid (QSL) behavior. We introduced Me 4 Sb + or Et 2 Me 2 Sb + to the cation site of this anion radical salt without altering its crystal symmetry. The mixing ratio and lattice parameters of these mixed crystals can be continuously tuned. We calculated intermolecular transfer integrals between highest occupied molecular orbitals (HOMOs) based on structural data. Increasing the number of ethyl groups at the cation site reduces the anisotropy of the triangular lattice, and the dimer units form an almost regular triangular lattice in pure Et 2 Me 2 Sb salt. In this process, the Pd(dmit) 2 molecule is slightly curved to exhibit a crescent shape. This distortion plays an important role in tuning the interdimer transfer integrals.