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Multiscale Materials Modeling Laboratory

Recent Publications

June 24, 2026

Solid State Sciences

180, 108407 (2026)


Local electronic band structure around ferroelectric domain wall in metastable HfO2
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May 1, 2026

Applied Surface Science Advances

34, 100993 (2026)


Ferroelectric polarization and bandgap engineering in perovskite oxide via sulfur diffusion
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Nov. 25, 2025

RSC Advances

15, 47282-47290 (2025)


A computational insight of the physical properties of MoSX (X= Cl, Br, I) for green energy applications
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