Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly thr...

Descrizione completa

Salvato in:
Dettagli Bibliografici
Pubblicato in:Sci Data
Autori principali: Choudhary, Kamal, Zhang, Qin, Reid, Andrew C.E., Chowdhury, Sugata, Van Nguyen, Nhan, Trautt, Zachary, Newrock, Marcus W., Congo, Faical Yannick, Tavazza, Francesca
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group 2018
Soggetti:
Data Descriptor
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5944908/
https://ncbi.nlm.nih.gov/pubmed/29737975
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2018.82
Tags: Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !

Documenti analoghi