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Updated: Jul 20, 2025

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
Published on: September 4, 2015
Comprehensive Ab Initio Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids
Kazuyoshi Yoshimi1, Takahiro Misawa1,2, Takao Tsumuraya3,4
1Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan.
Abstract:
An ab initio investigation of the family of molecular compounds TM_{2}X is conducted, where TM is either TMTSF or TMTTF and X takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from first-principles band calculations and evaluating not only the intermolecular transfer integrals but also the Coulomb parameters, we discuss their material dependence in the unified phase diagram. Furthermore, we apply the many-variable variational Monte Carlo method to accurately determine the symmetry-breaking phase transitions, and show the development of the charge and spin orderings. We show that the material-dependent parameter can be taken as the correlation effect, represented by the value of the screened on-site Coulomb interaction U relative to the intrachain transfer integrals, for the comprehensive understanding of the spin and charge ordering in this system.
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