DOI: 10.1039/c7sc03961a. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

10.1039/c7sc03961a

Crossref journal-article

Royal Society of Chemistry (RSC)

Chemical Science (292)

Abstract

The standard paradigm in computational materials science is INPUT: Structure; OUTPUT: Properties, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace.

Bibliography

Davies, D. W., Butler, K. T., Skelton, J. M., Xie, C., Oganov, A. R., & Walsh, A. (2018). Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure. Chemical Science, 9(4), 1022â1030.

Authors 6

Daniel W. Davies (first)
Keith T. Butler (additional)
Jonathan M. Skelton (additional)
Congwei Xie (additional)
Artem R. Oganov (additional)
Aron Walsh (additional)

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Dates

Type	When
Created	7 years, 8 months ago (Dec. 4, 2017, 12:32 p.m.)
Deposited	1 year, 4 months ago (April 17, 2024, 4:10 p.m.)
Indexed	2 months ago (June 19, 2025, 3:27 a.m.)
Issued	7 years, 7 months ago (Jan. 1, 2018)
Published	7 years, 7 months ago (Jan. 1, 2018)
Published Online	7 years, 7 months ago (Jan. 1, 2018)

Funders 1

Engineering and Physical Sciences Research Council 10.13039/501100000266
Region: Europe
gov (National government)
Labels4
1. UKRI Engineering and Physical Sciences Research Council
2. Engineering and Physical Sciences Research Council - UKRI
3. Engineering & Physical Sciences Research Council
4. EPSRC
Awards2
1. EP/L000202
2. EP/L016354/1, EP/K004956/1, EP/P007821/1

BibTeX

@article{Davies_2018, title={Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure}, volume={9}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/c7sc03961a}, DOI={10.1039/c7sc03961a}, number={4}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Davies, Daniel W. and Butler, Keith T. and Skelton, Jonathan M. and Xie, Congwei and Oganov, Artem R. and Walsh, Aron}, year={2018}, pages={1022–1030} }

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