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Search Publications by: Viviana Faride Dovale Farelo (IntlAssoc)

Displaying 1 - 2 of 2

Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces

June 3, 2026

Author(s)

Viviana Faride Dovale Farelo, Kamal Choudhary

Accurate prediction of Schottky barrier heights (SBHs) at metal-semiconductor (M-SC) interfaces is essential for understanding charge injection in electronic and optoelectronic devices. However, conventional density functional theory (DFT) methods struggle

System-Conditioned Reparameterization of the SCAN Functional for Accurate Bandgaps: From Analytical Constraints to Machine Learning

March 7, 2026

Author(s)

Viviana Faride Dovale Farelo, Pedram Tavadze, Miguel Marques, Srinjoy Das, Kamal Choudhary, Alejandro Bautista-Hernandez, Aldo Romero

This work investigates how reparametrizing the Strongly Constrained and Appropriately Normed (SCAN) exchange–correlation (XC) functional within density functional theory affects predictions of the electronic bandgap (Eg) for solids. A system dependent

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