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Listar por palabra clave "Ab initio calculations"

Mostrando ítems 1-20 de 20

Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

Manjón, Francisco-Javier; Sans-Tresserras, Juan Ángel; Rodríguez-Hernández, Placida; Muñoz, Alfonso (MDPI AG, 2021-11)

[EN] Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies ...
Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability

Gomis, O.; Manjón, Francisco-Javier; Rodríguez-Hernández, Plácida; MUÑOZ, ALFONSO (Elsevier, 2019-01)

[EN] The elastic and thermodynamic properties of the monoclinic polymorph of bismuth oxide (alpha-Bi2O3); aka mineral bismite, have been theoretically investigated both at room pressure and under hydrostatic compression ...
Experimental and Theoretical Study of B2X3 Sesquichalcogenides under Extreme Conditions

Gallego Parra, Samuel (Universitat Politècnica de València, 2023-01-23)

[ES] Los sesquicalcogenuros con estequiometria B2X3, con A = Al, Ga e In y X = S, Se y Te, han recibido gran atención a lo largo de los últimos años, en particular en como modificarlos para obtener nuevas estructuras con ...
High-pressure lattice dynamical study of bulk and nanocrystalline In2O3

Garcia Domene, Braulio; Ortiz, H. M.; Gomis Hilario, Oscar; Sans, J. A.; Manjón Herrera, Francisco Javier; Muñoz, A.; Rodríguez-Hernández, P.; Achary, S. N.; Errandonea, D.; Martínez-García, D.; Romero, A. H.; Singhal, A.; Tyagi, A. K. (American Institute of Physics (AIP), 2012-12-19)

The effect of pressure on the vibrational properties of bulk and nanocrystallinepowders of cubic bixbyite-type In2O3 has been investigated at room temperature by means of Raman spectroscopy up to 31.6 and 30¿GPa, respectively. ...
High-pressure lattice-dynamics of NdVO4

Panchal, V.; Errandonea, D.; Manjón, F. J.; Muñoz, A.; Rodríguez-Hernández, P.; Achary, S.N.; Tyagi, A.K. (Elsevier, 2017-01)

High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible ...
High-pressure polymorphs of TbVO4: A Raman and ab initio study

Errandonea, D.; Manjón Herrera, Francisco Javier; Muñoz, A.; Rodríguez-Hernández, P.; Panchal, V.; Achary, S. N.; Tyagi, A. K. (Elsevier, 2013-11-15)

Raman measurements on TbVO4 show the occurrence of three pressure-induced phase transitions. The first one, an irreversible transition from the zircon to the scheelite structure, occurs beyond 6.7 GPa. In addition, two ...
High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4

Errandonea, D.; Gomis, O.; Rodríguez Hernández, Plácida; Muñoz, A.; Ruiz Fuertes, J.; Gupta, M.; Achary, S.N.; Hirsch, A.; Manjón, Francisco-Javier; Peters, L.; Roth, G.; Tyagi, A.K.; Bettinelli, Marco (IOP Publishing, 2018)

[EN] Monazite-type BiPO4, LaPO4, CePO4, and PrPO4 have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good ...
High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

Gomis, O.; Lavina, B.; Rodriguez-Hernandez, P.; Muñoz, A.; Errandonea, R.; Errandonea, Daniel; Bettinelli, M. (IOP Publishing, 2017-03-08)

[EN] Zircon-type holmium phosphate (HoPO4) and thulium phosphate (TmPO4) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, ...
High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4

Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Santamaría-Pérez, D.; Errandonea, D.; Pérez-González, E.; López-Solano, J.; Rodríguez-Hernández, P.; Muñoz, Alfonso; Tiginyanu, Ivan; Ursaki, Veacheslav (American Institute of Physics (AIP), 2013-02-20)

In this work, we focus on the study of the structural and elastic properties of mercury digallium selenide (HgGa2Se4) which belongs to the family of AB 2 X 4 ordered-vacancy compounds with tetragonal defect chalcopyrite ...
High-pressure theoretical and experimental study of HgWO4

Lopez-Solano, J.; Rodriguez-Hernandez, Plácida; Muñoz, A.; Santamaria-Perez, David; Manjón Herrera, Francisco Javier; Ray, S.; Gomis Hilario, Oscar; Mollar García, Miguel Alfonso; Panchal, V.; Errandonea, Daniel (Taylor & Francis, 2011-03)

HgWO 4 at ambient pressure is characterized using a combination of ab initio calculations, X-ray diffraction and Raman scattering measurements. The effect of low pressure and temperature on the structural stability is ...
Impact of Zeolite Framework Composition and Flexibility on Methanol-To-Olefins Selectivity: Confinement or Diffusion?

Ferri-Vicedo, Pau; Li, Chengeng; Millán-Cabrera, Reisel; Martínez-Triguero, Joaquín; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (John Wiley & Sons, 2020-10-26)

[EN] The methanol-to-olefins reaction catalyzed by small-pore cage-based acid zeolites and zeotypes produces a mixture of short chain olefins, whose selectivity to ethene, propene and butene varies with the cavity architecture ...
InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties

Gomis, O.; Ortiz, H. M.; Sans Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier; Santamaría-Pérez, D.; Rodríguez-Hernández, P.; Muñoz, A. (Elsevier, 2016-11)

We have theoretically investigated the elastic properties of calcite-type orthoborates ABO(3) (A= Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we ...
Isostructural second-order phase transition of b-Bi2O3 at high pressures: an experimental and theoretical study

Pereira, Andre L. J.; Sans Tresserras, Juan Ángel; Vilaplana Cerda, Rosario Isabel; Gomis, O.; Manjón Herrera, Francisco Javier; Rodriguez-Hernandez, Placida; Muñoz, Alfonso; Popescu, Catalin; Beltran, Armando (American Chemical Society, 2014-10-09)

We report a joint experimental and theoretical study of the structural and vibrational properties of synthetic sphaerobismoite (beta-Bi2O3) at high pressures in which room-temperature angle-dispersive X-ray diffraction ...
Joint experimental and theoretical study of bulk Y2O3 at high pressure

Pereira, A.L.J.; Sans-Tresserras, Juan Ángel; Gomis, O.; Santamaría-Pérez, D.; Ray, S.; Rodríguez-Hernández, P.; Godoy-Jr., A.; da Silva-Sobrinho, A.S.; Muñoz, A.; Popescu, C.; Manjón, Francisco-Javier (Elsevier, 2023-06)

[EN] We report a joint experimental and theoretical study of the structural and vibrational properties of C-type bulk Y2O3 under hydrostatic compression. The combination of high-pressure X-ray diffraction and Raman scattering ...
Pressure effects on the vibrational properties of alpha-Bi2O3: an experimental and theoretical study

Pereira, A. L. J.; Gomis, O.; Sans, J. A.; Pellicer-Porres, J.; Manjón Herrera, Francisco Javier; Beltran, A.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso (IOP Publishing: Hybrid Open Access, 2014-06)

We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (alpha-Bi2O3), also known as mineral bismite. The comparison of Raman scattering measurements ...
Raman scattering study of bulk and nanocrystalline PbMoO4 at high pressures

Vilaplana Cerda, Rosario Isabel; Gomis Hilario, Oscar; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, P.; Muñoz, Alfonso; Errandonea, Daniel; Achary, S.N.; Tyagi, A.K. (American Institute of Physics (AIP), 2012-11-21)

High-pressure Raman scattering measurements have been performed in wulfenite (PbMoO4) for both bulk and nanocrystalline powders up to 22 GPa. Our Raman scattering measurements evidence the phase transition from the tetragonal ...
Structural and vibrational properties of corundum-type In2O3 nanocrystals under compression

Sans-Tresserras, Juan Ángel; Vilaplana Cerda, Rosario Isabel; Errandonea, Daniel; Cuenca Gotor, Vanesa Paula; García-Domene, Braulio; Popescu, Catalin; Manjón, Francisco-Javier; Singhal, A.; Achary, S.N.; Martinez-Garcia, D.; Pellicer-Porres, J.; Rodríguez-Hernández, P.; Muñoz, Alfonso (IOP Publishing, 2017)

[EN] This work reports the structural and vibrational properties of nanocrystals of corundum-type In2O3 (rh-In2O3) at high pressures by using angle-dispersive x-ray diffraction and Raman scattering measurements up to 30 ...
Synthesis and High-Pressure Study of Corundum-Type In2O3

García-Domene, B.; Sans Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier; Ovsyannikov, Sergey V.; Dubrovinsky, L.S.; Martinez-Garcia, D.; Gomis, O.; Errandonea, D.; Moutaabbid, H.; Le Godec, Y.; Ortiz, H.M.; Muñoz, A.; Rodríguez-Hernández, P.; Popescu, C. (American Chemical Society, 2015-12-31)

This work reports the high-pressure and high-temperature (HP-HT) synthesis of pure rhombohedral (corundum-type) phase of indium oxide (In2O3) from its most stable polymorph, cubic bixbyite-type In2O3, using a multianvil ...
Vibrational and elastic properties of As4O6 and As4O6·2He at high pressures: Study of dynamical and mechanical stability

Cuenca Gotor, Vanesa Paula; Gomis, O.; Sans-Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier; Rodríguez Hernández, P.; Muñoz, A. (AIP Publishing, 2016-10)

The formation of a new compound with stoichiometry As4O62He at relatively low pressure (3 GPa) has been recently reported when arsenolite (As4O6) powder is compressed with helium as a pressure-transmitting medium. In ...
Vibrational study of HgGa2S4 under high pressure

Vilaplana Cerda, Rosario Isabel; Robledillo, M.; Gomis Hilario, Oscar; Sans, J.A.; Manjón Herrera, Francisco Javier; Pérez-González, E.; Rodríguez-Hernández, P.; Muñoz, Alfonso; Tiginyanu, Ivan; Ursaki, Veacheslav (American Institute of Physics (AIP), 2013-03-07)

In this work, we report on high-pressure Raman scattering measurements in mercury digallium sulfide (HgGa2S4) with defect chalcopyrite structure that have been complemented with lattice dynamics ab initio calculations. Our ...