Anion ordering in BaZr(S,Se)3 reduces the optical band gap by about 0.12 eV and allows tuning from 1.6 to 1.9 eV through selenium content, crystal structure, and ordering patterns.
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cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
New ACE and MACE potentials for InP achieve at most 4% error on partial dislocation formation energies versus DFT, outperforming literature models by factors of 4-12 while being computationally faster.
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Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3
Anion ordering in BaZr(S,Se)3 reduces the optical band gap by about 0.12 eV and allows tuning from 1.6 to 1.9 eV through selenium content, crystal structure, and ordering patterns.
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Accurate and Efficient Interatomic Potentials for Dislocations in InP
New ACE and MACE potentials for InP achieve at most 4% error on partial dislocation formation energies versus DFT, outperforming literature models by factors of 4-12 while being computationally faster.