Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Towards novel organic high-T-c superconductors: Data mining using density of states similarity search
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). Los Alamos National Laboratory, USA.
Number of Authors: 42018 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 2, no 2, article id 024802Article in journal (Refereed) Published
Abstract [en]

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combinedwith data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDBwas released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120 K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high T-c. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl within the electronic structure, which also tend to have structural similarities with p-terphenyl such as space group symmetries, chemical composition, and molecular structure. The experimental verification of these candidates might lead to a better understanding of the underlying mechanism in case similar superconducting properties are revealed.

Place, publisher, year, edition, pages
2018. Vol. 2, no 2, article id 024802
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-153766DOI: 10.1103/PhysRevMaterials.2.024802ISI: 000424511700003OAI: oai:DiVA.org:su-153766DiVA, id: diva2:1192789
Available from: 2018-03-23 Created: 2018-03-23 Last updated: 2022-02-28Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Geilhufe, R. MatthiasBorysov, Stanislav S.Balatsky, Alexander V.

Search in DiVA

By author/editor
Geilhufe, R. MatthiasBorysov, Stanislav S.Balatsky, Alexander V.
By organisation
Nordic Institute for Theoretical Physics (Nordita)
In the same journal
Physical Review Materials
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 20 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf