3 papers
cond-mat.mtrl-sci2024
Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism
Bruno Focassio, Michelangelo Domina, Urvesh Patil +2
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a…
cond-mat.mtrl-sci2019
Composition Dependence of the Charge Driven Phase Transition in Group-VI Transition Metal Dichalcogenides
Urvesh Patil, Nuala M. Caffrey
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition…
cond-mat.mtrl-sci2018
Adsorption of common solvent molecules on graphene and MoS from first-principles
Urvesh Patil, Nuala M. Caffrey
Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid phase exfoliation of layered materials requires a solv…