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Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron correlation are studied using first-principles density functional theory calculations. We investigate two systems, a quasi-two-dimensional Mott insulator β′-(BEDT-TTF)2ICl2 with an AFM ground state, and several members of quasi-one-dimensional (TMTTF)2X showing CO. The stabilities of the AFM and CO states are compared between the use of a standard exchange-correlation functional based on the generalized gradient approximation and that of a range- separated hybrid functional; we find that the latter describes these states better. For β′-(BEDT-TTF)2ICl2, the AFM order is much stabilized with a wider band gap. For (TMTTF)2X, only by using the hybrid functional, the AFM insulating state is realized and the CO states coexisting with AFM order are stable under structural optimization, whose stability among different X shows the tendency consistent with experiments.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems

Date published: 2024-12-15

Publisher: Physical Society of Japan

Journal:

• Journal of the Physical Society of Japan (ISSN: 00319015) vol. 93 issue. 12

Funding:

• Japan Society for the Promotion of Science 20H04463
• Japan Society for the Promotion of Science 20H05883
• Japan Society for the Promotion of Science 23K03333
• Japan Society for the Promotion of Science 23H01129
• Japan Society for the Promotion of Science 23H04047

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.7566/jpsj.93.123704

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Updated at: 2024-11-21 16:30:38 +0900

Published on MDR: 2024-11-21 16:30:38 +0900