Engineering the crystal structure and band gap of SrTeO4: Inducing bonding changes and metallization through compression

Key Points

• Compression leads to metallization in SrTeO4, altering its electronic properties significantly,
• The predicted band gap changes and bonding shifts occur under pressures up to 100 GPa, confirming theoretical models.
• Density-functional theory calculations predict structural transformations in SrTeO4 under high external pressure conditions.
• Insights gained could pave the way for new applications in materials science, specifically in electronic devices.