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Multiscale Materials Modeling Laboratory

Recent Publications

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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April 1, 2024

Physica B

682, 415916 (2024)


A computational approach to study the halides-based double perovskites Cs2InAuX6 (X=Cl, Br) for low-cost energy technologies
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Nov. 30, 2023

Physical Chemistry Chemical Physics

26 (1), 602-611 (2023)


Prediction of novel ground-state structures and analysis of phonon transport in two-dimensional GexSy compounds
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