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

Flores-Livas, José A.; Sanna, Antonio; Goedecker, Stefan

doi:10.1515/nsm-2017-0002

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

Flores-Livas, José A.
Max Planck Institute of Microstructure Physics, Max Planck Society and Cooperation Partners;

/persons/resource/persons260861

Sanna, Antonio
Max Planck Institute of Microstructure Physics, Max Planck Society;

Goedecker, Stefan
Max Planck Institute of Microstructure Physics, Max Planck Society and Cooperation Partners;

External Resource

https://doi.org/10.1515/nsm-2017-0002
(Publisher version)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

10.1515_nsm-2017-0002.pdf
(Publisher version), 2MB

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-99B5-F

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.