Visualitza QFA_Articles per autoria "9be73439-e929-4863-ac2e-595472f465db"

Ara mostrant els elements 1-9 d 9

    • closedAccess   CaSO4 and its pressure-induced phase transitions. A density functional theory study 

      Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel; Andres, Juan American Chemical Society (2012-02)
      Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ...

    • openAccess   Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study 

      Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel American Physical Society (2009)
      Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried ...

    • openAccess   Compression of scheelite-type SrMoO4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence 

      Errandonea, Daniel; Gracia, Lourdes; Lacomba Perales, R.; Polian, A.; Chervin, J. C. American Institute of Physics (2013)
      The high-pressure behavior of tetragonal SrMoO4 was analyzed by Raman and optical-absorption measurements. Pressures up to 46.1 GPa were generated using diamond-anvil cells and Ne or N2 as quasi-hydrostatic pressure-transmitting ...

    • openAccess   Experimental and theoretical investigation of ThGeO4 at high pressure 

      Errandonea, Daniel; Kumar, Rhavi S.; Gracia, Lourdes; Beltran, Armando; Achary, S. N.; Tyagi, Alchilesh. K. American Physical Society (2009)
      We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ...

    • openAccess   Experimental and theoretical study of SbPO4 under compression 

      De Jesus Pereira, André Luis; Santamaría Pérez, D.; Vilaplana, Rosario; Errandonea, Daniel; Popescu, Catalin; da Silva, Estelina Lora; Sans Tresserras, Juan Angel; Rodríguez-Carvajal, Juan; Muñoz, Alfonso; Rodríguez-Hernandez, Plácida; Mujica, Andres; Radescu, Silvana; Beltran, Armando; Otero de la Roza, Alberto; Nalin, Marcelo; Mollar, Miguel; Manjón, F. J. American Chemical Society (2019-12-26)
      SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked ...

    • openAccess   High-pressure study of the behavior of mineral barite by x-ray diffraction 

      Santamaría Pérez, D.; Gracia, Lourdes; Garbarino, G.; Beltran, Armando; Chulia-Jordan, Raquel; Gomis Hilario, Óscar; Errandonea, Daniel; Ferrer Roca, Chantal María; Martínez García, Domingo; Segura García del Río, Alfredo American Physical Society (2011-08-02)
      In this paper, we report the angle-dispersive x-ray diffraction data of barite, BaSO4 , measured in a diamond-anvil cell up to a pressure of 48 GPa, using three different fluid pressure-transmitting media (methanol-ethanol ...

    • openAccess   Pressure-induced phase transitions in AgClO4 

      Errandonea, Daniel; Gracia, Lourdes; Beltran, Armando; Vegas, Ángel; Meng, Yue American Physical Society (2011-08-18)
      AgClO4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO4 to an orthorhombic ...

    • openAccess   Structural and vibrational study of cubic Sb2O3 under high pressure 

      Pereira, André L. J.; Gracia, Lourdes; Santamaría Pérez, D.; Vilaplana, Rosario; Manjón, F. J.; Errandonea, Daniel; Nalín, M.; Beltran, Armando American Physical Society (2012)

    • openAccess   Structural study of α-Bi2O3 under pressure 

      Pereira, André L. J.; Errandonea, Daniel; Beltran, Armando; Gracia, Lourdes; Gomis Hilario, Óscar; Sans, Juan A.; García-Domene, B.; Miquel-Veyrat, A.; Manjón, F. J.; Muñoz, Alfonso; Popescu, Catalin IOP Publishing (2013)
      An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (α-Bi2O3) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to ...