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DFT modelling of ethanol on BaTiO <inf>3</inf> (0 0 1) surface
ArticleAbstract: The Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) approach andPalabras claves:BaTiO (0 0 1) 3, density of states, DFT + U, Electron localization function, ethanol, vdWAutores:Frank Maldonado, Jimmy Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusElectronic properties of Cr-, B-doped and codoped SrTiO<inf>3</inf>
ArticleAbstract: Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-Palabras claves:density of states, dft+u, Electron localization function, SrTiO 3Autores:Frank Maldonado, Luz Maza, Stashans A.Fuentes:googlescopus