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Listar por palabra clave "Basis-set"

Mostrando ítems 1-7 de 7

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 ...
From microscopic insights of H2 adsorption to uptake estimations in MOFs

Gomez, Diego A.; Sastre Navarro, German Ignacio (Royal Society of Chemistry, 2011)

[EN] The adsorption of hydrogen in MOFs takes place mainly close to the inorganic secondary building unit (IBU). The adsorption capacities on MIL-88, UiO-66, MIL-47 and MFU-1 were investigated. Quantum chemical calculations ...
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 ...
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 ...
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 ...
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 ...
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 ...