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cond-mat.mtrl-sci2024
Revisiting the Formulation of Charged Defect in Solids
Hanzhi Shang, Zeyu Jiang, Yiyang Sun +2
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correct…
cond-mat.mtrl-sci2024
Bond Dipole based Geometric Theory of Band Alignment
Zeyu Jiang, Damien West, Shengbai Zhang
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However,…