Stability of rolled-up GaAs nanotubes Abstract: This work presents a theoretical study of gallium arsenide (GaAs) nanotubes obtained from the (100), (110) and (111) crystal planes of zincblende structure in order to evaluate the electronic […]
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles Abstract: The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo […]
Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights Abstract: We report the synthesis and characterization of silver-decorated titanium dioxide (TiO2:Ag) nanoparticles, as well as a discussion of their antimicrobial activity. This material was synthesized […]
Towards enhancing the magnetic properties by morphology control of ATiO(3) (A = Mn, Fe, Ni) multiferroic materials Abstract: Magnetic materials are of great interest due to their widespread applications in various technologies. Precise control of different […]
O Centro de Desenvolvimento de Materiais Funcionais (CDMF) recebeu a visita de Mário Lúcio Moreira, professor do Instituto de Física e Matemática da Universidade Federal de Pelotas (IFM – UFPel) e coordenador do Programa de […]
Geometry, electronic structure, morphology, and photoluminescence emissions of BaW1-xMoxO4 (x=0, 0.25, 0.50, 0.75, and 1) solid solutions: Theory and experiment in concert Abstract: The design of a solid solution with tunable electro-optical properties and multifunctionality […]
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials Abstract: In order to achieve deep insight into the multiferroic behavior and […]
Computational Simulations of Morphological Transformations by Surface Structures: The Case of Rutile TiO2 phase Abstract: Computational simulations based on periodic density functional theory have been carried out to investigate the control of crystal morphology by accurate […]
Theoretical study of porous surfaces derived from graphene and boron nitride Abstract: Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a […]
Electronic structure of GaN nanotubes Abstract: Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to […]
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