1 citations · 1 across the 2 of their papers we have counts for
3 papers
Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces
Viviana Dovale-Farelo, Kamal Choudhary
Accurate prediction of Schottky barrier heights (SBHs) at metal-semiconductor (M-SC) interfaces is essential for understanding and optimizing charge injection in electronic and opt…
Exploring DFT parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling
Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco +7
Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use…
MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials
Sobhit Singh, Logan Lang, Viviana Dovale-Farelo +4
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix () obtained from any ab-initio…