Effect of substituting of S for O: The sulfide perovskite BaZrS 3 investigated with density functional theory

Keyphrases

• Sulfide 100%
• Density Functional Theory 100%
• BaZrO3 100%
• Perovskite 100%
• BaZrS3 100%
• Oxides 50%
• Dielectric Constant 50%
• Dielectric Response 50%
• Ground State Structure 50%
• Band Gap 50%
• Phonon Contributions 50%
• Covalency 50%
• Density Functional Theory (DFT) Calculations 50%
• Low Bandgap 50%
• IR-active 50%
• Atomic Size 50%

Material Science

• Density 100%
• Sulfide 100%
• Thioether 100%
• Permittivity 50%
• Ferroelectric Material 50%
• Oxide Compound 50%
• Dielectric Material 50%