First-Principles Calculations

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Investigations of the Thermoelectric Potential of Single-Layered SiC and ZnO via First-Principles Calculations
Prediction of Electronic and Optical Properties of Boron Selenide BSe (2H) monolayer based on First-Principles
Structural, Electronic and Optical Properties of 2D Monolayer and Bilayer CoO2
First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation
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