Listar por tema "Electronic-structure"
Mostrando ítems 1-2 de 2
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Fingerprints of Short-Range and Long-Range Structure in BaZr1−xHfxO3 Solid Solutions: An Experimental and Theoretical Study
Royal Society of Chemistry (2015)A microwave-assisted hydrothermal method was applied to synthesize BaZr1xHfxO3, (BZHO) solid solutions at a low temperature, 140 1C, and relatively short times, 160 min. The detailed features of the crystal structure, ... -
Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ...