physrevresearchvol3page043224_year2021

k-yoshimi / physrevresearch_vol3_page043224_year2021

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) with available room- and low-temperature structures 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_vol3_page043224_year2021
DOI: 10.1103/PhysRevResearch.3.043224
Citations: 0 (OpenAlex, as of 2026-10-05)
Authors: Kazuyoshi Yoshimi, Takao Tsumuraya, Takahiro Misawa
License: CC BY 4.0
Keywords: Pd(dmit)2downfoldinglow-energy effective Hamiltoniangeometric frustrationquantum spin liquidelectrostatic interactionslattice parameterslow-temperature structure (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics), Strong correlation/effective models
References: Phys. Rev. Research 3, 043224
Related software: Quantum ESPRESSO, RESPACK, HPhi (Links to: PASUMS software catalog)
Contact: k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__baqis.ac.cn,tsumu__at__kumamoto-u.ac.jp (Please replace __at__ with @.)

Paper and citation

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

Kazuyoshi Yoshimi, Takao Tsumuraya, and Takahiro Misawa, "$Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for $\beta^\prime$-X[Pd(dmit)$_2$]$_2$", arXiv (Cornell University) (2021). https://doi.org/10.1103/PhysRevResearch.3.043224

Read the paper (open access) ↗

Show BibTeX

@article{Yoshimi_2021, title={<i>Ab initio</i>
 derivation and exact diagonalization analysis of low-energy effective Hamiltonians for 
<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 mathvariant=“normal”>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={3}, ISSN={2643-1564}, url={http://dx.doi.org/10.1103/physrevresearch.3.043224}, DOI={10.1103/physrevresearch.3.043224}, number={4}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Yoshimi, Kazuyoshi and Tsumuraya, Takao and Misawa, Takahiro}, year={2021}, month=Dec }

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

Links

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README

About

We systematically derive low-energy effective Hamiltonians for molecular solids conductors beta'-X[Pd(dmit)₂]₂ (X represents a cation) with available room- and low-temperature structures 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:

Kazuyoshi Yoshimi, Takao Tsumuraya, and Takahiro Misawa, Phys. Rev. Research 3, 043224 (2021)

Folder structures

License
README.md
data
- Et2Me2As
  - 5K
    - espresso
      - band.in, bands.in, nscf.in, scf.in
    - hphi
      - n0 :
      - n+2 :
      - n-2 :
    - respack
      - respack.in
      - dir-model
        
        zvo_bandkpts.dat, zvo_geom.xsf, zvo_mkkpts.dat, zvo_ef.dat
        
        zvo_geom.dat, zvo_dr.dat, zvo_jr.dat, zvo_hr.dat, zvo_ur.dat
  - room_temperature
- Et2Me2P
  - room_temperature
- Et2Me2Sb
  - room_temperature
- EtMe3As
  - room_temperature
- EtMe3P
  - room_temperature
- EtMe3Sb
  - 5K
  - room_temperature
- Me4As
  - 5K
  - room_temperature
- Me4P
  - 8K
  - room_temperature
- Me4Sb
  - 5K
  - room_temperature

Contact

k-yoshimi__at__issp.u-tokyo.ac.jp
tmisawa__at__baqis.ac.cn
tsumu__at__kumamoto-u.ac.jp

please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/physrevresearch_vol3_page043224_year2021 README

Activity

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