Welcome to M3L!

Multiscale Materials Modeling Laboratory

Recent Publications

May 1, 2026

Applied Surface Sciences Advances

34, 100993 (2026)

Ferroelectric polarization and bandgap engineering in perovskite oxide via sulfur diffusion
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June 3, 2025

ACS Applied Energy Materials

8 (12), 8056-8065 (2025)

Exploring Ultralow Lattice Thermal Conductivity in a 2D Hexagonal Structure of M3Te2 (M = Zn, Cd, and Hg)
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March 1, 2025

Solid State Communications

397, 115846 (2025)

Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications
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