A Database for Crystalline Organic Conductors and Superconductors

We present a prototype database for quasi two-dimensional crystalline organic conductors and superconductors based on molecules related to bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF, ET). The database includes crystal structures, calculated electronic structures, and experimentally measured pro...

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Bibliographic Details
Published in:Crystals (Basel) 2022-07, Vol.12 (7), p.919
Main Authors: Ganter, Owen, Feeny, Kevin, Brooke-deBock, Morgan, Winter, Stephen M., Agosta, Charles C.
Format: Article
Language:English
Subjects:
Algorithms
charge density wave
Conductors
Crystal structure
Crystallinity
Data science
Electronic structure
FFLO state
Magnetic properties
Mathematical analysis
Molecular structure
Morphology
organic superconductor
spin density wave
spin liquid
Structural analysis
superconductivity
Superconductors
Transition temperature
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Summary:We present a prototype database for quasi two-dimensional crystalline organic conductors and superconductors based on molecules related to bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF, ET). The database includes crystal structures, calculated electronic structures, and experimentally measured properties such as the superconducting transition temperature and critical magnetic fields. We obtained crystal structures from the Cambridge Structural Database and created a crystal structure analysis algorithm to identify cation molecules and execute tight binding electronic structure calculations. We used manual data entry to encode experimentally measured properties reported in publications. Crystalline organic conductors and superconductors exhibit a wide variety of electronic ground states, particularly those with correlations. We hope that this database will ultimately lead to a better understanding of the fundamental mechanisms of such states.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12070919