Presentation Information

[A1-O201-08]Electronic Structure and Band Gap Modulation of Ba–S Compounds via Tuned Hybrid Functional Calculations

*Sumbal Jamshaid1,2 (1. Friedrich-Alexander-Universität (Germany), 2. Nagoya Institute of Technology (Japan))

Keywords:

Ba-S compounds,Hybrid function,Band gap,Structural symmetry,Electron localization