[EN] alpha(R)-In2Se3 has been experimentally and theoretically studied under compression at room temperature by means of X-ray diffraction and Raman scattering measurements as well as by ab initio total-energy and ...
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 ...
Ibanez, J.; Manjón Herrera, Francisco Javier; Segura, A.; Oliva, R.; Cusco, R.; Vilaplana Cerda, Rosario Isabel; Yamaguchi, T.; Nanishi, Y.; Artus, L.(American Institute of Physics, 2011)
We perform Raman-scattering measurements at high hydrostatic pressures on c-face and a-face InN layers to investigate the high-pressure behavior of the zone-center optical phonons of wurtzite InN. Linear pressure coefficients ...
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. ...
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 ...
[EN] Integration of Shift-and-Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the ...
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 ...