Propiedades estructurales, elásticas, electrónicas y térmicas del InAs: Un estudio de densidad funcional

Along the lines of the study of Santos Díaz and Juárez Calvillo (2022) carried out at the University of Cádiz, this research explores the lexicon available to future teachers in

In order to document the efficiency and accuracy of commonly used approaches we have considered two widely used implementations of density functional theory (DFT), namely

In order to identify phase transitions, we carried out ab initio calculations for the initial scheelite structure and sev- eral potential HP phases: fergusonite (I2/a),

In order to better comprehend the electrografting process and consequently have a higher control of it, in this work we have carried out an exhaustive study by operando

In the Supporting Information we include density functional theory calculations of thickness dependent bandgap, density functional theory calculations of the band structure with

In contrast with both, LDA/GGA and force field calculations, results obtained with the DRSLL and κ = 1 functionals produce much smaller energy differ- ences between the

Three different theoretical methods have been used: (i) molecular dynamics (MD) simulations in the framework of the density functional theory (DFT) and the density functional

In order to measure these properties, five types of assays were carried out: toxicity, genotoxicity, antigenotoxicity, cytotoxicity (using the promyelocytic leukaemia HL60 cell