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cond-mat.mtrl-sci2025
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
Samuel Mattoso, Jing Yang, Florian DeiÃenbeck +5
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of m…
cond-mat.mtrl-sci2024
SPEA -- an analytical thermodynamic model for defect phase diagram
Jing Yang, Ahmed Abdelkawy, Mira Todorova +1
We propose an analytical thermodynamic model for describing defect phase transformations, which we term the statistical phase evaluation approach (SPEA). The SPEA model assumes a B…