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First-principles investigation of Fe-doped MgSiO <inf>3</inf>-ilmenite
ArticleAbstract: First principles density functional theory and generalised gradient approximation (GGA) have been exPalabras claves:Electronic and optical properties, Fe-doping, Ilmenite-type MgSiO 3, Microstructure, Quantum-chemical computationsAutores:Henry P. Pinto, Krupskaya Rivera, Stashans A.Fuentes:scopusElectronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory
ArticleAbstract: Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impuPalabras claves:Autores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopusIron impurity in zircon by DFT computations
ArticleAbstract: A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressPalabras claves:Crystal structure, DFT + U, electronic and magnetic properties, zirconAutores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopus