Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids

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.

9 pages, 5 figures, and 2 tables

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Cited by in corpus (7)

• Rigorous screened interactions for realistic correlated electron systems
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Possibility of BCS-BEC crossover in $\kappa$-type organic superconductors
• Stability of correlated insulating states in molecular conductors from first-principles calculation
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling