Simancas Coloma, Raquel; Jorda Moret, Jose Luis; Rey Garcia, Fernando; Corma Canós, Avelino; Cantin Sanz, Angel; Peral, Inmaculada; Popescu, Catalin(American Chemical Society, 2014-03-05)
A new zeolite (named as ITQ-52) having large cavities and small and medium channels has been synthesized. This was achieved by using a new family of amino-phosphonium cations as organic structure directing agents (OSDA). ...
[EN] We report the formation of an ultrahigh CO2-loaded pure-SiO2, silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO, medium. The CO2-filled structure was characterized ...
Sans-Tresserras, Juan Ángel; Vilaplana Cerda, Rosario Isabel; Da Silva, E. Lora; Popescu, Catalin; Cuenca-Gotor, Vanesa Paula; Andrada-Chacón, Adrián; Sánchez-Benitez, Javier; Gomis, O.; Pereira, André L. J.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Daisenberger, Dominik; García-Domene, Braulio; Segura, Alfredo; Errandonea, Daniel; Manjón, Francisco-Javier(American Chemical Society, 2020-07-20)
[EN] High pressure X-ray diffraction, Raman scattering, and electrical measurements, together with theoretical calculations, which include the analysis of the topological electron density and electronic localization function, ...
Santamaría Pérez, David; Errandonea, Daniel; Gomis, O.; Sans Tresserras, Juan Ángel; Pereira, A. L. J.; Manjón Herrera, Francisco Javier; Popescu, Catalin; Rodríguez Hernández, Plácida; Muñoz, Alfonso(American Chemical Society, 2015-03-26)
We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa ...
[EN] We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement ...
[EN] YBO3 is used in photonics applications as a host for red phosphors due to its desirable chemical stability, high quantum efficiency and luminescence intensity. Despite its fundamental thermodynamic nature, the isothermal ...
Pereira, André Luis de Jesus; Santamaria-Pérez, David; Vilaplana Cerda, Rosario Isabel; Errandonea, Daniel; Popescu, Catalin; Da Silva, Estelina Lora; Sans-Tresserras, Juan Ángel; Rodríguez-Carvajal, Juan; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Mujica, Andres; Radescu, Silvana Elena; Beltrán, Armando; Otero-de-la-Roza, Alberto; Nalin, Marcelo; Mollar García, Miguel Alfonso; Manjón, Francisco-Javier(American Chemical Society, 2020-01-06)
[EN] 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 ...
Errandonea, Daniel; Gomis, O.; Santamaría Pérez, David; García-Domene, B.; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Achary, S. N.; Tyagi, A. K.; Popescu, Catalin(American Institute of Physics (AIP), 2015-03-14)
We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different ...
[EN] High-pressure X-ray diffraction studies on nanocrystals of the GdBO3 and YBO3 rare-earth orthoborates are herein reported up to 17.4(2) and 13.4(2) GPa respectively. The subsequent determination of the room- temperature ...
The high-pressure crystal structure, lattice-vibrations HP crystal structure, lattice vibrations, and band , and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, ...
Gallego-Parra, Samuel; Vilaplana Cerda, Rosario Isabel; Gomis, O.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; González, Jesus Antonio; Sans-Tresserras, Juan Ángel; Popescu, Catalin; Manjón, Francisco-Javier(American Chemical Society, 2022-07-12)
[EN] The synthesis of polymorphs of alpha '-Ga2S3 at room temperature on compression/decompression is studied from a joint experimental and theoretical point of view to reveal the nature of their crystalline structures. ...
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 ...
Compression of arsenolite has been studied from a joint experimental and theoretical point of view. Experiments on this molecular solid at high pressures with different pressure-transmitting media have been interpreted ...
Cuenca-Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel; Gomis, O.; Mujica, Andres; Radescu, Silvana; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Da Silva, Estelina Lora; Popescu, Catalin; Ibañez, Jordi; Vilaplana Cerda, Rosario Isabel; Manjón, Francisco-Javier(The Royal Society of Chemistry, 2020-02-14)
[EN] We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide crystals (a-As2S3), aka mineral orpiment, under compression. X-ray ...
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 ...
[EN] The 5d transition metals have attracted specific interest for high-pressure studies due to their extraordinary stability and intriguing electronic properties. In particular, iridium metal has been proposed to exhibit ...
[EN] The effects of high pressure on the crystal
structure of orthorhombic (Pnma) perovskite-type cerium
scandate were studied in situ under high pressure by means of
synchrotron X-ray powder diffraction, using a ...
[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 ...
[EN] A wide band gap is one of the essential requirements for metal iodates to be used as nonlinear optical materials. Usually, the band gap of these materials decreases under the application of pressure. Herein, we introduce ...
[EN] This joint experimental and theoretical study of the structural and vibrational properties of beta-In2S3 upon compression shows that this tetragonal defect spinel undergoes two reversible pressure-induced order¿disorder ...