PhysRevResearchVol2Page032072R_Year2020

k-yoshimi / physrevresearch_vol2_page032072r_year2020

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)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
被引用数: 18 件（OpenAlex、2026-10-05 時点）
著者: Takahiro Misawa, Kazuyoshi Yoshimi, Takao Tsumuraya
ライセンス: CC BY 4.0
キーワード: Pd(dmit)2molecular conductorsgeometric frustrationelectron correlationquantum spin liquidlow-energy effective Hamiltonianexact diagonalization（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 2, 032072(R)
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: tmisawa__at__baqis.ac.cn, k-yoshimi__at__issp.u-tokyo.ac.jp, 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。

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

論文を読む（オープンアクセス） ↗

BibTeX を表示

@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 }

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)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 @.

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

更新状況

更新最終更新: 2022-06-08 (4 年前)