PhysRevResearchVol2Page032072R_Year2020

k-yoshimi / physrevresearch_vol2_page032072r_year2020

Electronic structure (solid state physics)Strong correlation/effective modelsCC BY 4.0

Updated: 2022-06-08

Overview

We systematically derive low-energy effective Hamiltonians for molecular solids conductors beta'-X[Pd(dmit)2]2 (X represents a cation)using ab initio density functional theory calculations. The effective models are solved using the exact diagonalization method. This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the exact diagonalization by HPhi.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch_vol2_page032072r_year2020
DOI: 10.1103/PhysRevResearch.2.032072
Citations: 18 (OpenAlex, as of 2026-10-05)
Authors: Takahiro Misawa, Kazuyoshi Yoshimi, Takao Tsumuraya
License: CC BY 4.0
Keywords: Pd(dmit)2molecular conductorsgeometric frustrationelectron correlationquantum spin liquidlow-energy effective Hamiltonianexact diagonalization (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics), Strong correlation/effective models
References: Phys. Rev. Research 2, 032072(R)
Related software: Quantum ESPRESSO, RESPACK, HPhi (Links to: PASUMS software catalog)
Contact: tmisawa__at__baqis.ac.cn, k-yoshimi__at__issp.u-tokyo.ac.jp, tsumu__at__kumamoto-u.ac.jp (Please replace __at__ with @.)

Paper and citation

If you use this data, please cite the following paper.

Takahiro Misawa, Kazuyoshi Yoshimi, and Takao Tsumuraya, "Electronic correlation and geometrical frustration in molecular solids: A systematic ab initio study of β ′ − X [ Pd ( dmit ) 2 ] 2", Physical Review Research 2(3) (2020). https://doi.org/10.1103/PhysRevResearch.2.032072

Read the paper (open access) ↗

Show BibTeX

@article{Misawa_2020, title={Electronic correlation and geometrical frustration in molecular solids: A systematic
                    <i>ab initio</i>
                    study of
                    <mml:math xmlns:mml=“http://www.w3.org/1998/Math/MathML”>
                      <mml:mrow>
                        <mml:msup>
                          <mml:mi>β</mml:mi>
                          <mml:mo>′</mml:mo>
                        </mml:msup>
                        <mml:mtext>−</mml:mtext>
                        <mml:mi>X</mml:mi>
                        <mml:msub>
                          <mml:mrow>
                            <mml:mo>[</mml:mo>
                            <mml:mi>Pd</mml:mi>
                            <mml:msub>
                              <mml:mrow>
                                <mml:mo>(</mml:mo>
                                <mml:mi>dmit</mml:mi>
                                <mml:mo>)</mml:mo>
                              </mml:mrow>
                              <mml:mn>2</mml:mn>
                            </mml:msub>
                            <mml:mo>]</mml:mo>
                          </mml:mrow>
                          <mml:mn>2</mml:mn>
                        </mml:msub>
                      </mml:mrow>
                    </mml:math>}, volume={2}, ISSN={2643-1564}, url={http://dx.doi.org/10.1103/physrevresearch.2.032072}, DOI={10.1103/physrevresearch.2.032072}, number={3}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Misawa, Takahiro and Yoshimi, Kazuyoshi and Tsumuraya, Takao}, year={2020}, month=Sept }

Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).

Links

💻 Open repository 📦 Download ZIP

README

About

We systematically derive low-energy effective Hamiltonians for molecular solids conductors beta'-X[Pd(dmit)₂]₂ (X represents a cation)using ab initio density functional theory calculations. The effective models are solved using the exact diagonalization method. This repository provides the data including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, and the exact diagonalization by HPhi.

License

CC BY 4.0

We hope that you cite the reference when you publish the results using our data:

Takahiro Misawa, Kazuyoshi Yoshimi, and Takao Tsumuraya, Phys. Rev. Research 2, 032072(R) (2020).

Folder structures

License
README.md
data
- Et2Me2As
  - room_temperature
    - espresso
    - hphi
    - respack
- Et2Me2P
  - room_temperature
- Et2Me2Sb
  - room_temperature
- EtMe3As
  - room_temperature
- EtMe3P
  - room_temperature
- EtMe3Sb
  - 4K
  - room_temperature
- Me4As
  - room_temperature
- Me4P
  - room_temperature
- Me4Sb
  - room_temperature

Contact

k-yoshimi__at__issp.u-tokyo.ac.jp
tmisawa__at__issp.u-tokyo.ac.jp
tsumu__at__kumamoto-u.ac.jp

please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch_vol2_page032072r_year2020 README

Activity

UpdatedLast updated: 2022-06-08 (4 years ago)