physrevresearchvol3page043224_year2021

k-yoshimi / physrevresearch_vol3_page043224_year2021

更新: 2022-06-08

概要

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
被引用数: 0 件（OpenAlex、2026-10-05 時点）
著者: Kazuyoshi Yoshimi, Takao Tsumuraya, Takahiro Misawa
ライセンス: CC BY 4.0
キーワード: Pd(dmit)2downfoldinglow-energy effective Hamiltoniangeometric frustrationquantum spin liquidelectrostatic interactionslattice parameterslow-temperature structure（論文のキーワード、OpenAlex より）
カテゴリ: 電子状態計算（固体物理）, 強相関電子系・有効模型
関連文献: Phys. Rev. Research 3, 043224
関連ソフトウェア: Quantum ESPRESSO, RESPACK, HPhi (リンク先: PASUMS ソフトウェアカタログ)
連絡先: k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__baqis.ac.cn,tsumu__at__kumamoto-u.ac.jp (__at__ を @ に置き換えてください。)

論文と引用

このデータを利用した場合は、次の論文を引用してください。

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

論文を読む（オープンアクセス） ↗

BibTeX を表示

@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 }

書誌情報とオープンアクセスのリンクは OpenAlex、BibTeX は doi.org（出版社が登録した情報）から取得しています。

リンク

💻 リポジトリを開く 📦 ZIP でダウンロード

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 @.

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

更新状況

更新最終更新: 2022-06-08 (4 年前)