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(Cu)<inf>tet</inf>(Cr<inf>2- x</inf>Sn<inf>x</inf>)<inf>oct</inf>S<inf>4- y</inf>Se<inf>y</inf> Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior
ArticleAbstract: A new series of (Cu)tet[Cr2-xSnx]octS4-ySey compounds was prepared by solid-state reaction at high tPalabras claves:Autores:Barahona P., Galdámez A., José Mejía-López, Moris S., Peña O., Valencia-Gálvez P.Fuentes:scopusA charge optimized many-body potential for iron/iron-fluoride systems
ArticleAbstract: A classical interatomic potential for iron/iron-fluoride systems is developed in the framework of thPalabras claves:Autores:José Mejía-López, Romero A.H., Tangarife E.Fuentes:scopusAb initio study of the magnetic behavior of metal hydrides: A comparison with the Slater-Pauling curve
ArticleAbstract: We investigated the magnetic behavior of metal hydrides FeHx, CoHx and NiHx for several concentratioPalabras claves:CoH x, FeH x, Ferromagnetics metal hydrides, Metal hydrides alloys, NiH x, Slater-Pauling curveAutores:José Mejía-López, León A.M., Vargas P., Velásquez É.A.Fuentes:scopusFirst-principles study of electronic, vibrational, elastic, and magnetic properties of FeF <inf>2</inf> as a function of pressure
ArticleAbstract: We report systematic ab initio calculations of the electronic band structure, phonon dispersion relaPalabras claves:Autores:José Mejía-López, López-Moreno S., Muñoz A., Romero A.H., Roshchin I.V.Fuentes:scopusFirst-principles study of pressure-induced structural phase transitions in MnF<inf>2</inf>
ArticleAbstract: In this work we report a complete structural and magnetic characterization of crystalline MnF2 underPalabras claves:Autores:José Mejía-López, López-Moreno S., Muñoz A., Romero A.H.Fuentes:scopusEncapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes
ArticleAbstract: We developed a hybrid approach, combining the density functional theory, molecular mechanics, bond pPalabras claves:Charge transfer, CNTs, Raman spectroscopy, ThiopheneAutores:Boutahir M., Chadli H., Chenouf J., Fakrach B., Hermet P., José Mejía-López, Rahmani A.Fuentes:scopusEnergetics and the magnetic state of Mn<inf>2</inf> adsorbed on Au(111): Dimer bond distance dependence
ArticleAbstract: In this work we present a theoretical study of the adsorption Mn2 dimer on the Au(111) surface. HerePalabras claves:Diffusion of Mn 2, Magnetic bi-stability, Supported manganese dimerAutores:Calles A., José Mejía-López, López-Moreno S., Morán-López J.L., Munoz F.Fuentes:scopusErratum: (Cu)<inf>tet</inf>[Cr<inf>2-x</inf>Sn <inf>x</inf>]<inf>oct</inf>S<inf>4-y</inf>Se <inf>y</inf> Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior (Inorganic Chemistry (2019) 58:20 (13945-13952) DOI: 10.1021/acs.inorgchem.9b01853)
OtherAbstract: Page 13946. The authors found that some details in the synthesis section were incorrect. "Powder samPalabras claves:Autores:Barahona P., Galdámez A., José Mejía-López, Moris S., Peña O., Valencia-Gálvez P.Fuentes:scopusExchange-bias systems with compensated interfaces
ArticleAbstract: When a ferromagnetic metal (F) is in contact with an antiferromagnet (AF), often a shift of the hystPalabras claves:Autores:José Mejía-López, Kiwi M., Portugal R.D., Ramírez R.Fuentes:scopusEffect of sulphur doping on manganese clusters: An ab initio study
ArticleAbstract: We report a structural, electronic and magnetic analysis of minimal Mn nS clusters, n = 1-13, from aPalabras claves:Autores:José Mejía-López, Pinto J., Romero A.H.Fuentes:scopus