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

Ertuğrul Karaca; Daniel Errandonea

doi:10.1039/d5dt01643f

January 1, 2025Dalton TransactionsOpen Access

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

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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.

Implication

Analysis reveals alterations in the band gap and bonding changes in SrTeO4 under compression, indicating metallization effects.

Abstract

The impact of external pressure on the characteristics of SrTeO4 has been thoroughly examined using density-functional theory calculations up to 100 GPa. It has been predicted that SrTeO4 undergoes three...

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Karaca et al. (2025) studied this question.

synapsesocial.com/papers/68af50a7ad7bf08b1ead907c https://doi.org/10.1039/d5dt01643f

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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