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Listar por palabra clave "Ab-Initio"

RiuNet: Repositorio Institucional de la Universidad Politécnica de Valencia

Listar por palabra clave "Ab-Initio"

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    Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations 
    Garg, Alka B.; Errandonea, Daniel; Popescu, Catalin; Martínez-García, Domingo; Pellicer Porres, Julio; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Botella, Pablo; Cuenca Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel (American Chemical Society, 2017-05-01)
    [EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based ...
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    Structural, Vibrational, and Elastic Properties of Yttrium Orthoaluminate Nanoperovskite at High Pressures 
    Hernández-Rodríguez, M.A.; Monteseguro, V.; Lozano-Gorrín, A.D.; Manjón, Francisco-Javier; González-Platas, J.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Lavin, V.; Martín, I.R.; Rodriguez-Mendoza, U.R. (American Chemical Society, 2017-07-20)
    [EN] The structural and vibrational properties of nanocrystalline yttrium orthoaluminate perovskite (YAlO3) under compression have been experimentally studied. Experimental results have been compared to ab initio simulations ...
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    Vibrational properties of CdGa2S4 at high pressure 
    Gallego-Parra, Samuel; Gomis, O.; Vilaplana Cerda, Rosario Isabel; Ortiz, H.M.; Perez-Gonzalez, E.; Luna Molina, Ramón; Rodríguez-Hernández, Plácida; MUÑOZ, ALFONSO; URSAKI, VEACHESLAV; TIGINYANU, IVAN; Manjón, Francisco-Javier (American Institute of Physics, 2019-03-21)
    [EN] Raman scattering measurements have been performed in cadmium digallium sulphide (CdGa2S4) with defect chalcopyrite structure up to 25 GPa in order to study its pressure-induced phase transitions. These measurements ...