English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

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 centrosymmetricmonovalent anions. By deriving the extended Hubbard-type Hamiltonians fromfirst-principles band calculations and evaluating not only the intermoleculartransfer integrals but also the Coulomb parameters, we discuss their materialdependence in the unified phase diagram. Furthermore, we apply themany-variable variational Monte Carlo method to accurately determine thesymmetry-breaking phase transitions, and show the development of the charge andspin orderings. We show that the material-dependent parameter can be taken asthe correlation effect, represented by the value of the screened on-siteCoulomb interaction $U$ relative to the intrachain transfer integrals, for thecomprehensive understanding of the spin and charge ordering in this system.

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