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Browsing by Subject "Initio molecular-dynamics"

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Browsing by Subject "Initio molecular-dynamics"

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    Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure 
    Santamaría Pérez, David; Amboage, Mónica; Manjón Herrera, Francisco Javier; Errandonea, Daniel; Muñoz, Alfonso; Rodríguez Hernández, Plácida; Mújica, Andrés; Radescu, Silvana; Ursaki, Veacheslav; Tinginyanu, Ivan (American Chemical Society, 2012-07-05)
    We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those ...
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    High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: A comparison with isomorphic compounds 
    Ruiz-Fuertes, J.; Errandonea, D.; López-Moreno, S.; González, J.; Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Muñoz, A.; Rodríguez-Hernández, P.; Friedrich, A.; Tupitsyna, I. A.; Nagornaya, L. L. (American Physical Society, 2011-06-30)
    Raman scattering measurements and lattice-dynamics calculations were performed on magnesium tungstate (MgWO 4) under high pressure up to 41 GPa. Experiments were carried out on a selection of pressure media. The influence ...
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    High-pressure structural and elastic properties of Tl2O3 
    Gomis, O.; Santamaría-Pérez, D.; Ruiz-Fuertes, J.; Sans, J. A.; Vilaplana Cerda, Rosario Isabel; Ortiz, H. M.; García-Domene, B.; Manjón Herrera, Francisco Javier; Errandonea, D.; Rodríguez-Hernández, P.; Muñoz, A.; Mollar García, Miguel Alfonso (American Institute of Physics (AIP), 2014-10-07)
    The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been ...
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    High-pressure vibrational and optical study of Bi2Te3 
    Vilaplana Cerda, Rosario Isabel; Gomis Hilario, Oscar; Manjón Herrera, Francisco Javier; Segura, A.; Pérez-González, E.; Rodríguez-Hernández, P.; Muñoz, A.; González, J.; Marín-Borrás, V.; Muñoz-Sanjosé, V.; Drasar, C.; Kucek, V. (American Physical Society, 2011-09-09)
    We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi2Te3) up to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The ...
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    Lattice dynamics of Sb2Te3 at high pressures 
    Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, P.; Pérez-González, E.; Muñoz, A.; Kucek, V.; Drasar, C. (American Physical Society, 2011-11-28)
    We report an experimental and theoretical lattice dynamics study of antimony telluride (Sb 2Te 3) up to 26 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the ...
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    Lattice dynamics study of HgGa2Se4 at high pressures 
    Vilaplana Cerda, Rosario Isabel; Gomis Hilario, Oscar; Manjón Herrera, Francisco Javier; Ortiz, H. M.; Pérez González, E.; López Solano, Javier; Rodríguez Hernández, Plácida; Múñoz, Alfonso; Errandonea, Daniel; Ursaki, V.; Tiginyanu, Ivan (American Chemical Society, 2013-08)
    We report on Raman scattering measurements in mercury digallium selenide (HgGa2Se4) up to 25 GPa. We also performed, for the low-pressure defect-chalcopyrite structure, lattice-dynamics ab initio calculations at high ...
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    Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature 
    García-Domene, B.; Sans Tresserras, Juan Ángel; Gomis, O.; Manjón Herrera, Francisco Javier; Ortiz, H. M.; Errandonea, Daniel; Santamaría Pérez, David; Martinez-Garcia, D.; Vilaplana Cerda, Rosario Isabel; Pereira, A. L. J.; Morales-Garcia, A.; Rodríguez Hernández, Plácida; Muñoz, Alfonso; Popescu, Catalin; Segura, A. (American Chemical Society, 2014-09-04)
    High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the ...
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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 and vibrational study of pseudocubic CdIn2Se4 under compression 
    Santamaría Pérez, David; Gomis, O.; Pereira, A. L. J.; Vilaplana Cerda, Rosario Isabel; Popescu, Catalin; Sans Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier; Rodríguez Hernández, Plácida; Muñoz, Alfonso; Ursaki, Vladislav V.; Tiginyanu, Ion M. (American Chemical Society, 2014-11-20)
    We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy evidence that ...
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    Structural, Vibrational, and Electronic Study of α‑As2Te3 under Compression 
    Cuenca Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel; Ibáñez, J.; Popescu, C.; Gomis, O.; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Leonardo, A.; Sagasta, E.; Suárez-Alcubilla, A.; Gurtubay, I.G.; Mollar García, Miguel Alfonso; Bergara, A. (American Chemical Society, 2016-09-01)
    We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (α-As2Te3) at high pressures. Powder X-ray diffraction and Raman scattering measurements up to 17 GPa ...
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    Trapping of three-dimensional electrons and transition to two-dimensional transport in the three-dimensional topological insulator Bi2Se3 under high pressure 
    Segura, A.; Panchal, V.; Sánchez-Royo, J. F.; Marín-Borrás, V.; Muñoz-Sanjosé, V.; Rodríguez-Hernández, P.; Muñoz, A.; Pérez-González, E.; Manjón Herrera, Francisco Javier; González, J. (American Physical Society, 2012-05-24)
    [EN] This paper reports an experimental and theoretical investigation on the electronic structure of bismuth selenide (Bi2Se3) up to 9 GPa. The optical gap of Bi2Se3 increases from 0.17 eV at ambient pressure to 0.45 eV ...
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    Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements 
    Panchal, V.; López Moreno, S.; Santamaría-Pérez, D.; Errandonea, D.; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, P.; Muñoz, A.; Achary, S. N.; Tyagi, A. K. (American Physical Society, 2011-07-07)
    X-ray diffraction and Raman-scattering measurements on cerium vanadate have been performed up to 12 and 16 GPa, respectively. Experiments reveal at 5.3 GPa the onset of a pressure-induced irreversible phase transition from ...