Dataset for Ab initio study of TMTTF$2$PF$6$ under pressure: implications to the unified phase diagram
| About | This data repository provides a comprehensive dataset related to the theoretical study of TMTTF$2$PF$6$ crystal structures at high pressures (0-8 GPa) analyzed by single crystal X-ray diffraction and diamond anvil cells. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, downfolding by RESPACK, calculating Fermi surface and irreducible susceptibilities by H-wave,and many-variable variational Monte Carlo calculation by mVMC. |
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| URL | https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/tmttfpf6-pdep |
| DOI | https://doi.org/10.48550/arXiv.2403.13816 |
| Authors | Miho Itoi , Hanming Ma , B. D. Kumar , Kazuyoshi Yoshimi , Takahiro Misawa , Takao Tsumuraya , Tokutaro Komatsu , Hatsumi Mori , Yoshiya Uwatoko , Hitoshi Seo |
| License | CC BY 4.0 |
| Category | Electronic structure (solid state physics) , Strong correlation/effective models |
| References | M. Itoi, K. Yoshimi et al. "Combined X-ray diffraction, electrical resistivity, and ab initio study of (TMTTF)2PF6 under pressure: implications to the unified phase diagram", arXiv2403.13816 (2024). |
| Related software | Quantum ESPRESSO, RESPACK, H-wave, mVMC |
| Contact ※Please replace __at__ with @. |
k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__issp.u-tokyo.ac.jp, tsumu__at__kumamoto-u.ac.jp, seo__at__riken.jp |
| Note |