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  Accelerated materials design approaches based on structural classification: Application to low enthalpy high pressure phases of SH3 and SeH3

Flores-Livas, J. A., Sanna, A., & Goedecker, S. (2017). Accelerated materials design approaches based on structural classification: Application to low enthalpy high pressure phases of SH3 and SeH3. Novel Superconducting Materials, 3(1), 6-13. doi:10.1515/nsm-2017-0002.

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10.1515_nsm-2017-0002.pdf (Publisher version), 2MB
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2020
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https://doi.org/10.1515/nsm-2017-0002 (Publisher version)
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 Creators:
Flores-Livas, José A.1, Author
Sanna, Antonio2, Author              
Goedecker, Stefan1, Author
Affiliations:
1Max Planck Institute of Microstructure Physics, Max Planck Society and Cooperation Partners, ou_2415691              
2Max Planck Institute of Microstructure Physics, Max Planck Society, ou_2415691              

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 Abstract: We propose a methodology that efficiently ass-eses major characteristics in the energy landscape for agiven space of configurations (crystal structures) underpressure. In this work we study SH3 and SeH3, both of fun-damental interest due to their superconducting properties.Starting from the crystal fingerprint, which defines config-urational distances between crystalline structures, we in-troduce an optimal one dimensional metric space that isused to both classify and characterize the structures. Fur-thermore, this is correlated to the electronic structure. Ouranalysis highlights the uniqueness of the Im-3m phase of H3S and H33Se for superconductivity. This approach isan useful tool for future material design applications.

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 Dates: 2017-02-22
 Publication Status: Published online
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 Identifiers: BibTex Citekey: P12910
DOI: 10.1515/nsm-2017-0002
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Title: Novel Superconducting Materials
Source Genre: Journal
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Pages: - Volume / Issue: 3 (1) Sequence Number: - Start / End Page: 6 - 13 Identifier: ISSN: 2299-3193