Extreme pressure conditions of BaS based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density...
Main Authors: | Dejan Zagorac, Jelena Zagorac, Klaus Doll, Maria Čebela, Branko Matović |
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Format: | Article |
Language: | English |
Published: |
University of Novi Sad
2019-12-01
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Series: | Processing and Application of Ceramics |
Subjects: | |
Online Access: | http://www.tf.uns.ac.rs/publikacije/PAC/pdf/PAC%2046%2009.pdf |
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