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説明:

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.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems

刊行年月日: 2024-12-15

出版者: Physical Society of Japan

掲載誌:

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

研究助成金:

• 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

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.7566/jpsj.93.123704

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更新時刻: 2024-11-21 16:30:38 +0900

MDRでの公開時刻: 2024-11-21 16:30:38 +0900