Disponibilidad léxica sobre palabras específicas en estudiantes de Educación Secundaria de Almería

Resumen basado en el de la publicaciónTítulo, resumen y palabras clave también en inglésSiguiendo la tradición previa de investigación sobre didáctica de la lengua y disponibilidad léxica, se presentan los resultados de la aplicación de una prueba asociativa a una muestra de cuatrocientos estudiantes de Educación Secundaria, durante el curso académico 1998-1999, en la ciudad de Almería (España). El objetivo del trabajo consistió en determinar los usos específicos de palabras basadas en dieciocho centros de interés. Es decir, se examinaron palabras de registro coloquial, extranjerismos, formas dialecto-patrimoniales, marcas, siglas y abreviaturas. Finalmente, se proporciona un análisis de estos grupos léxico-semánticos, desde una perspectiva descriptiva, que permite conocer mejor el vocabulario específico con el que cuentan los discentes en este nivel de enseñanza.ES

Vibrational properties of CdGa2S4 at high pressure

[EN] Raman scattering measurements have been performed in cadmium digallium sulphide (CdGa2S4) with defect chalcopyrite structure up to 25 GPa in order to study its pressure-induced phase transitions. These measurements have been complemented and compared with latticedynamics ab initio calculations including the TO-LO splitting at high pressures in order to provide a better assignment of experimental Raman modes. In addition, experimental and theoretical Gruneisen parameters have been reported in order to calculate the molar heat capacity and thermal expansion coefficient of CdGa2S4. Our measurements provide evidence that CdGa2S4 undergoes an irreversible phase transition above 15 GPa to a Raman-inactive phase, likely with a disordered rock salt structure. Moreover, the Raman spectrum observed on downstroke from 25 GPa to 2 GPa has been attributed to a new phase, tentatively identified as a disordered zinc blende structure, that undergoes a reversible phase transition to the Raman-inactive phase above 10 GPa. Published under license by AIP Publishing.The authors thank the financial support of the Spanish Ministerio de Economia y Competitividad (MINECO) under Grant Nos. MAT2016-75586-C4-2/3-P and MAT2015-71070-REDC (MALTA Consolider) and the Generalitat Valenciana under Project No. PROMETEO/2018/123-EFIMAT. E. P.-G., A. M., and P. R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster.Gallego-Parra, S.; Gomis, O.; Vilaplana Cerda, RI.; Ortiz, H.; Perez-Gonzalez, E.; Luna Molina, R.; Rodríguez-Hernández, P.... (2019). Vibrational properties of CdGa2S4 at high pressure. Journal of Applied Physics. 125(11):1-12. https://doi.org/10.1063/1.5080503S11212511Gomis, O., Santamaría-Pérez, D., Vilaplana, R., Luna, R., Sans, J. A., Manjón, F. J., … Ursaki, V. V. (2014). Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure. Journal of Alloys and Compounds, 583, 70-78. doi:10.1016/j.jallcom.2013.08.123Cohen, M. L. (1985). Calculation of bulk moduli of diamond and zinc-blende solids. Physical Review B, 32(12), 7988-7991. doi:10.1103/physrevb.32.7988Kim, J. W., & Kim, Y. J. (2007). Optical Properties of Eu Doped M-Ga2S4 (M:Zn, Ca, Sr) Phosphors for White Light Emitting Diodes. Journal of Nanoscience and Nanotechnology, 7(11), 4065-4068. doi:10.1166/jnn.2007.066Yu, R., Noh, H. M., Moon, B. K., Choi, B. C., Jeong, J. H., Jang, K., … Jang, J. K. (2013). Photoluminescence properties of a new red-emitting Mn-activated ZnGa2S4 phosphor. Materials Research Bulletin, 48(6), 2154-2158. doi:10.1016/j.materresbull.2013.02.017Liang, F., Kang, L., Lin, Z., Wu, Y., & Chen, C. (2017). Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures. Coordination Chemistry Reviews, 333, 57-70. doi:10.1016/j.ccr.2016.11.012Sahariya, J., Kumar, P., & Soni, A. (2017). Structural and optical investigations of ZnGa2X4 (X = S, Se) compounds for solar photovoltaic applications. Materials Chemistry and Physics, 199, 257-264. doi:10.1016/j.matchemphys.2017.07.003Syrbu, N. N., Tiron, A. V., Parvan, V. I., Zalamai, V. V., & Tiginyanu, I. M. (2015). Interference of birefractive waves in CdGa2S4 crystals. Physica B: Condensed Matter, 463, 88-92. doi:10.1016/j.physb.2015.02.007Vilaplana, R., Gomis, O., Manjón, F. J., Ortiz, H. M., Pérez-González, E., López-Solano, J., … Tiginyanu, I. M. (2013). Lattice Dynamics Study of HgGa2Se4at High Pressures. The Journal of Physical Chemistry C, 117(30), 15773-15781. doi:10.1021/jp402493rGrzechnik, A., Ursaki, V. V., Syassen, K., Loa, I., Tiginyanu, I. M., & Hanfland, M. (2001). Pressure-Induced Phase Transitions in Cadmium Thiogallate CdGa2Se4. Journal of Solid State Chemistry, 160(1), 205-211. doi:10.1006/jssc.2001.9224Gomis, O., Vilaplana, R., Manjón, F. J., Ruiz-Fuertes, J., Pérez-González, E., López-Solano, J., … Tiginyanu, I. M. (2015). HgGa2 Se4 under high pressure: An optical absorption study. physica status solidi (b), 252(9), 2043-2051. doi:10.1002/pssb.201451714Rahnamaye Aliabad, H. A., Basirat, S., & Ahmad, I. (2017). Structural, electronical and thermoelectric properties of CdGa2S4 compound under high pressures by mBJ approach. Journal of Materials Science: Materials in Electronics, 28(21), 16476-16483. doi:10.1007/s10854-017-7559-1Ursaki, V. V., Burlakov, I. I., Tiginyanu, I. M., Raptis, Y. S., Anastassakis, E., & Anedda, A. (1999). 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A., … Burke, K. (2008). Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Physical Review Letters, 100(13). doi:10.1103/physrevlett.100.136406Sans, J. Á., Santamaría-Pérez, D., Popescu, C., Gomis, O., Manjón, F. J., Vilaplana, R., … Tiginyanu, I. M. (2014). Structural and Vibrational Properties of CdAl2S4under High Pressure: Experimental and Theoretical Approach. The Journal of Physical Chemistry C, 118(28), 15363-15374. doi:10.1021/jp5037926Lottici, P. P., & Razzetti, C. (1984). Raman scattering in mixed defect chalcopyrite crystals. Journal of Molecular Structure, 115, 133-136. doi:10.1016/0022-2860(84)80032-0Kerimova, T. G., Abdullaev, N. A., Mamedova, I. A., Badalova, Z. I., Guliev, R. A., Paucar, R., … Mamedov, N. T. (2013). Optical phonons in CdGa2S4x Se4(1 − x) alloys. Semiconductors, 47(6), 761-766. doi:10.1134/s1063782613060110Tiginyanu, I. M., Lottici, P. P., Razzetti, C., & Gennari, S. (1993). Effects of the Cations on the Raman Spectra of Sulphur Defect Chalcopyrites. Japanese Journal of Applied Physics, 32(S3), 561. doi:10.7567/jjaps.32s3.561Kerimova, T. G., Mamedova, I. A., Abdullayev, N. A., Asadullayeva, S. Q., & Badalova, Z. I. (2014). Raman scattering in ZnGa2Se4 single crystals. Semiconductors, 48(7), 868-871. doi:10.1134/s1063782614070112Razzetti, C., & Lottici, P. P. (1993). Raman Scattering in Defective AIIB2IIIX4VICompounds and Alloys. Japanese Journal of Applied Physics, 32(S3), 431. doi:10.7567/jjaps.32s3.431Syrbu, N. N., Nemerenco, L. L., & Cojocaru, O. (2002). Vibrational and Polariton Spectra of CdGa2S4 and CdAl2S4 Crystals. Crystal Research and Technology, 37(1), 101-110. doi:10.1002/1521-4079(200202)37:13.0.co;2-dGomis, O., Vilaplana, R., Manjón, F. J., Santamaría-Pérez, D., Errandonea, D., Pérez-González, E., … Ursaki, V. V. (2013). High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4. Journal of Applied Physics, 113(7), 073510. doi:10.1063/1.4792495Gomis, O., Ortiz, H. M., Sans, J. A., Manjón, F. J., Santamaría-Pérez, D., Rodríguez-Hernández, P., & Muñoz, A. (2016). InBO3 and ScBO3 at high pressures: An ab initio study of elastic and thermodynamic properties. Journal of Physics and Chemistry of Solids, 98, 198-208. doi:10.1016/j.jpcs.2016.07.002K. R. Allakhverdiev, Frontiers of High Pressure Research II: Application of High Pressure to Low-Dimensional Novel Electronic Materials (Springer, 2001), p. 99.Lottici, P. P., & Razzetti, C. (1983). A comparison of the raman spectra of ZnGa2Se4 and other gallium defect chalcopyrites. Solid State Communications, 46(9), 681-684. doi:10.1016/0038-1098(83)90506-9Sanjuán, M. L., & Morón, M. C. (2002). Raman study of Zn1−xMnxGa2Se4 diluted magnetic semiconductors: disorder and resonance effects. Physica B: Condensed Matter, 316-317, 565-567. doi:10.1016/s0921-4526(02)00574-4Radautsan, S. I., Tiginyanu, I. M., Ursakii, V. V., Fomin, V. M., & Pokatilov, E. P. (1990). The Peculiarities of the Temperature Broadening of Raman Light Scattering Lines in Zn(Cd)Ga2Se4 Single Crystals. physica status solidi (b), 162(1), K63-K66. doi:10.1002/pssb.2221620143Bernard, J. E., & Zunger, A. (1988). Ordered-vacancy-compound semiconductors: PseudocubicCdIn2Se4. Physical Review B, 37(12), 6835-6856. doi:10.1103/physrevb.37.6835Manjón, F. J., Gomis, O., Vilaplana, R., Sans, J. A., & Ortiz, H. M. (2013). Order-disorder processes in adamantine ternary ordered-vacancy compounds. physica status solidi (b), 250(8), 1496-1504. doi:10.1002/pssb.201248596Mitani, T., Naitou, T., Matsuishi, K., Onari, S., Allakhverdiev, K., Gashimzade, F., & Kerimova, T. (2003). Raman scattering in CdGa2Se4 under pressure. physica status solidi (b), 235(2), 321-325. doi:10.1002/pssb.200301579Meenakshi, S., Vijyakumar, V., Godwal, B. K., Eifler, A., Orgzall, I., Tkachev, S., & Hochheimer, H. D. (2006). 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Physical Review B, 46(23), 15092-15101. doi:10.1103/physrevb.46.15092Talwar, D. N., Vandevyver, M., Kunc, K., & Zigone, M. (1981). Lattice dynamics of zinc chalcogenides under compression: Phonon dispersion, mode Grüneisen, and thermal expansion. Physical Review B, 24(2), 741-753. doi:10.1103/physrevb.24.741Griesinger, A., Spindler, K., & Hahne, E. (1999). Measurements and theoretical modelling of the effective thermal conductivity of zeolites. International Journal of Heat and Mass Transfer, 42(23), 4363-4374. doi:10.1016/s0017-9310(99)00096-4Hofmeister, A. M., & Mao, H. -k. (2002). Redefinition of the mode Gruneisen parameter for polyatomic substances and thermodynamic implications. Proceedings of the National Academy of Sciences, 99(2), 559-564. doi:10.1073/pnas.241631698Miller, S. A., Gorai, P., Ortiz, B. R., Goyal, A., Gao, D., Barnett, S. A., … Toberer, E. S. (2017). Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions. Chemistry of Materials, 29(6), 2494-2501. doi:10.1021/acs.chemmater.6b04179Zeier, W. G., Zevalkink, A., Gibbs, Z. M., Hautier, G., Kanatzidis, M. G., & Snyder, G. J. (2016). Thinking Like a Chemist: Intuition in Thermoelectric Materials. Angewandte Chemie International Edition, 55(24), 6826-6841. doi:10.1002/anie.201508381Barron, T. H. . (1957). Grüneisen parameters for the equation of state of solids. Annals of Physics, 1(1), 77-90. doi:10.1016/0003-4916(57)90006-4Arora, A. K. (1990). Grüneisen parameter of soft phonons and high pressure phase transitions in semiconductors. Journal of Physics and Chemistry of Solids, 51(4), 373-375. doi:10.1016/0022-3697(90)90122-vGrüneisen, E. (1912). Theorie des festen Zustandes einatomiger Elemente. Annalen der Physik, 344(12), 257-306. doi:10.1002/andp.19123441202Mishra, K. K., Bevara, S., Ravindran, T. R., Patwe, S. J., Gupta, M. K., Mittal, R., … Tyagi, A. K. (2018). 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Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties.

[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 transitions up to 20 GPa. We propose that the first high-pressure phase above 5.0 GPa has the cubic defect spinel structure of alpha-In2S3 and the second high-pressure phase (phi-In2S3) above 10.5 GPa has a defect alpha-NaFeO2-type (R-3m) structure. This phase, related to the NaCl structure, has not been previously observed in spinels under compression and is related to both the tetradymite structure of topological insulators and to the defect LiTiO2 phase observed at high pressure in other thiospinels. Structural characterization of the three phases shows that alpha-In2S3 is softer than beta-In2S3 while phi-In2S3 is harder than beta-In2S3. Vibrational characterization of the three phases is also provided, and their Raman active modes are tentatively assigned. Our work shows that the metastable a phase of In2S3 can be accessed not only by high temperature or varying composition, but also by high pressure. On top of that, the pressure-induced beta¿alpha¿phi sequence of phase transitions evidences that beta-In2S3, a BIII2XV3 compound with an intriguing structure typical of AIIBIII2XVI4 compounds (intermediate between thiospinels and ordered-vacancy compounds) undergoes: (i) a first phase transition at ambient pressure to a disordered spinel-type structure (alpha-In2S3), isostructural with those found at high pressure and high temperature in other BIII2XV3 compounds; and (ii) a second phase transition to the defect alpha-NaFeO2-type structure (phi-In2S3), a distorted NaCl-type structure that is related to the defect NaCl phase found at high pressure in AIIBIII2XVI4 ordered-vacancy compounds and to the defect LiTiO2-type phase found at high pressure in AIIBIII2XVI4 thiospinels. This result shows that In2S3 (with its intrinsic vacancies) has a similar pressure behaviour to thiospinels and ordered-vacancy compounds of the AIIBIII2XVI4 family, making beta-In2S3 the union link between such families of compounds and showing that group-13 thiospinels have more in common with ordered-vacancy compounds than with oxospinels and thiospinels with transition metals.This publication is part of the project MALTA Consolider Team network (RED2018-102612-T), financed by MINECO/AEI/10.13039/501100003329; by I+D+i projects PID2019-106383GB41/42/43, financed by MCIN/AEI/10.13039/501100011033; by project PROMETEO/2018/123 (EFIMAT), financed by Generalitat Valenciana; and by projects DMREF-NSF 1434897 and DOE DE-SC0016176, financed from US agencies. A. M., and P. R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster, and we also thank ALBA synchrotron light source for funded experiment 2017022088 at the MSPD-BL04 beamline. A. H. R. acknowledges the computational resources awarded by XSEDE, a project supported by National Science Foundation grant number ACI-1053575, as well as the time from the Super Computing System (Thorny Flat) at WVU, which is funded in part by the National Science Foundation (NSF) Major Research Instrumentation Program (MRI) Award #1726534, and West Virginia University. The authors also acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). A. M. and R. A. acknowledge the support from Olle Engkvists stiftelse, Sweden, Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and the Swedish Research Council (Grant no. VR-2016-06014 and VR-2020-04410). SNIC and HPC2N are also acknowledged for providing computing resources.Gallego-Parra, S.; Gomis, O.; Vilaplana Cerda, RI.; Cuenca-Gotor, VP.; Martínez-García, D.; Rodríguez-Hernández, P.; Muñoz, A.... (2021). Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties. Physical Chemistry Chemical Physics. 23(41):23625-23642. https://doi.org/10.1039/d1cp02969j2362523642234

Orpiment under compression: metavalent bonding at high pressure

[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 diffraction and Raman scattering measurements performed on orpiment samples at high pressure and combined with ab initio calculations have allowed us to determine the equation of state and the tentative assignment of the symmetry of many Raman-active modes of orpiment. From our results, we conclude that no first-order phase transition occurs up to 25 GPa at room temperature; however, compression leads to an isostructural phase transition above 20 GPa. In fact, the As coordination increases from threefold at room pressure to more than fivefold above 20 GPa. This increase in coordination can be understood as the transformation from a solid with covalent bonding to a solid with metavalent bonding at high pressure, which results in a progressive decrease of the electronic and optical bandgap, an increase of the dielectric tensor components and Born effective charges, and a considerable softening of many high-frequency optical modes with increasing pressure. Moreover, we propose that the formation of metavalent bonding at high pressures may also explain the behavior of other group-15 sesquichalcogenides under compression. In fact, our results suggest that group-15 sesquichalcogenides either show metavalent bonding at room pressure or undergo a transition from p-type covalent bonding at room pressure towards metavalent bonding at high pressure, as a precursor towards metallic bonding at very high pressure.The authors are thankful for the financial support from Spanish Ministerio de Economia y Competitividad (MINECO) through MAT2016-75586-C4-2/3-P, FIS2017-83295-P and MALTA Consolider Team project (RED2018-102612-T). Also from Generalitat Valenciana under project PROMETEO/2018/123-EFIMAT. ELDS acknowledges the European Union FP7 People: Marie-Curie Actions programme for grant agreement No. 785789-COMEX. JAS also acknowledges the Ramon y Cajal program for funding support through RYC-2015-17482. AM, SR and ELDS are thankful for interesting discussions with J. Contreras-Garcia who taught them how to analyze the ELF. Finally, the authors thank the ALBA Light Source for beam allocation at beamline MSPD (Experiment No. 2013110699) and acknowledge computing time provided by MALTACluster and Red Espan~ola de Supercomputacion (RES) through computer resources at MareNostrum with technical support provided by the Barcelona Supercomputing Center (QCM-2018-3-0032).Cuenca-Gotor, VP.; Sans-Tresserras, JÁ.; Gomis, O.; Mujica, A.; Radescu, S.; Muñoz, A.; Rodríguez-Hernández, P.... (2020). Orpiment under compression: metavalent bonding at high pressure. Physical Chemistry Chemical Physics. 22(6):3352-3369. https://doi.org/10.1039/c9cp06298jS33523369226J. D. Smith , J. C.Bailar , H. J.Emeléus and R.Nyholm , The Chemistry of Arsenic, Antimony and Bismuth , Pergamon Texts in Inorganic Chemistry , 1973 , vol. 2Pliny the Elder, Naturalis Historia , ed. J. Bostock and H. T. Riley , Taylor and Francis , London , 1855 , ch. 22E. W. 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J.Chung , Rare-earth-doped chalcogenide glass for lasers and amplifiers , Chalcogenide Glasses: Preparation, Properties and Applications , Woodhead Publishing , 2014 , pp. 347–380D. W. Hewak , N. I.Zheludev and K. F.MacDonald , Controlling light on the nanoscale with chalcogenide thin films , Chalcogenide Glasses: Preparation, Properties and Applications , Woodhead Publishing , 2014 , pp. 471–508MORIMOTO, N. (1954). THE CRYSTAL STRUCTURE OF ORPIMENT (As2S3) REFINED. Mineralogical Journal, 1(3), 160-169. doi:10.2465/minerj1953.1.160Mullen, D. J. E., & Nowacki, W. (1972). Refinement of the crystal structures of realgar, AsS and orpiment, As2S3*. Zeitschrift für Kristallographie, 136(1-2), 48-65. doi:10.1524/zkri.1972.136.1-2.48Kampf, A. R., Downs, R. T., Housley, R. M., Jenkins, R. A., & Hyršl, J. (2011). Anorpiment, As2S3, the triclinic dimorph of orpiment. Mineralogical Magazine, 75(6), 2857-2867. doi:10.1180/minmag.2011.075.6.2857Gibbs, G. V., Wallace, A. F., Zallen, R., Downs, R. 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Structural, vibrational and electronic properties of alpha'-Ga2S3 under compression

[EN] We report a joint experimental and theoretical study of the low-pressure phase of ¿¿-Ga2S3 under compression. Theoretical ab initio calculations have been compared to X-ray diffraction and Raman scattering measurements under high pressure carried out up to 17.5 and 16.1 GPa, respectively. In addition, we report Raman scattering measurements of ¿¿-Ga2S3 at high temperature that have allowed us to study its anharmonic properties. To understand better the compression of this compound, we have evaluated the topological properties of the electron density, the electron localization function, and the electronic properties as a function of pressure. As a result, we shed light on the role of the Ga¿S bonds, the van der Waals interactions inside the channels of the crystalline structure, and the single and double lone electron pairs of the sulphur atoms in the anisotropic compression of ¿¿-Ga2S3. We found that the structural channels are responsible for the anisotropic properties of ¿¿-Ga2S3 and the A¿(6) phonon, known as the breathing mode and associated with these channels, exhibits the highest anharmonic behaviour. Finally, we report calculations of the electronic band structure of ¿¿-Ga2S3 at different pressures and find a nonlinear pressure behaviour of the direct band gap and a pressure-induced direct-to-indirect band gap crossover that is similar to the behaviour previously reported in other ordered-vacancy compounds, including ß-Ga2Se3. The importance of the single and, more specially, the double lone electron pairs of sulphur in the pressure dependence of the topmost valence band of ¿¿-Ga2S3 is stressed.The authors thank the financial support from the Spanish Research Agency (AEI) under projects MALTA Consolider Team network (RED2018-102612-T) and projects MAT2016-75586-C4-2/3-P, FIS2017-83295-P, PID2019-106383GB-42/43, and PGC2018-097520-A-100, as well as from Generalitat Valenciana under Project PROMETEO/2018/123 (EFIMAT). A. M. and P. R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster and E. L. D. S. acknowledges Marie Sklodowska-Curie Grant No. 785789-COMEX from the European Union's Horizon 2020 research and innovation program. J. A. S. also wants to thank the Ramon y Cajal fellowship (RYC-2015-17482) for financial support. We also thank the ALBA synchrotron light source for funded experiment 2017022088 at the MSPD-BL04 beamline.Gallego-Parra, S.; Vilaplana Cerda, RI.; Gomis, O.; Lora Da Silva, E.; Otero-De-La-Roza, A.; Rodríguez-Hernández, P.; Muñoz, A.... (2021). Structural, vibrational and electronic properties of alpha'-Ga2S3 under compression. Physical Chemistry Chemical Physics. 23(11):6841-6862. https://doi.org/10.1039/d0cp06417cS68416862231

Experimental and Theoretical Study of Bi2O2Se Under Compression

[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 between experiments and ab initio calculations is observed for the equation of state, the pressure coefficients of the Raman-active modes and the bandgap of the material. In particular, a detailed description of the vibrational properties is provided. Unlike other Sillen-type compounds which undergo a tetragonal to collapsed tetragonal pressure-induced phase transition at relatively low pressures, Bi2O2Se shows a remarkable structural stability up to 30 GPa; however, our results indicate that this compound exhibits considerable electronic changes around 4 GPa, likely related to the progressive shortening and hardening of the long and weak Bi-Se bonds linking the Bi2O2 and Se atomic layers. Variations of the structural, vibrational, and electronic properties induced by these electronic changes are discussed.This work was supported by Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) under project 201050/2012-9, by Spanish MINECO projects MAT2015-71070-REDC, MAT2016-75586-C4-1/2/3-P and CTQ2015-65207-P and by the Grant Agency of the Czech Republic (GA CR) under project 16-07711S. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. D.S.-P. and J.A.S. acknowledge the "Ramon y Cajal" fellowship program (RYC-2015-17482) and Spanish Mineco Projects (2014-15643 and 2017-83295-P). J.R.-F. acknowledge the "Juan de la Cierva" program (IJCI-2014-20513) for financial support.Pereira, A.; Santamaría Pérez, D.; Ruiz Fuertes, J.; Manjón, F.; Cuenca Gotor, VP.; Vilaplana Cerda, RI.; Gomis, O.... (2018). Experimental and Theoretical Study of Bi2O2Se Under Compression. The Journal of Physical Chemistry C. 122(16):8853-8867. https://doi.org/10.1021/acs.jpcc.8b02194S885388671221

Structural, vibrational and electrical study of compressed BiTeBr

Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobility. The possibility of a pressure-induced electronic topological transition and of a pressure-induced quantum topological phase transition in BiTeBr and other bismuth tellurohalides, like BiTeI, is also discussed.This work has been performed under financial support from Spanish MINECO under Projects No. MAT2013-46649-C4-2/3-P and MAT2015-71070-REDC. This publication is the outcome of "Programa de Valoracion y Recursos Conjuntos de I+D+i VLC/CAMPUS" and has been financed by the Spanish Ministerio de Educacion, Cultura y Deporte as part of "Programa Campus de Excelencia Internacional" through Projects No. SP20140701 and No. SP20140871. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. J.A.S. acknowledges the "Juan de la Cierva" fellowship program for financial support.Sans-Tresserras, JÁ.; Manjón Herrera, FJ.; Pereira, A.; Vilaplana Cerda, RI.; Gomis, O.; Segura, A.; Muñoz, A.... (2016). 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Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.0c01086.[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, evidence the presence of an isostructural phase transition around 2 GPa, a Fermi resonance around 3.5 GPa, and a pressure-induced decomposition of SnSb2Te4 into the high-pressure phases of its parent binary compounds (alpha-Sb2Te3 and SnTe) above 7 GPa. The internal polyhedral compressibility, the behavior of the Raman-active modes, the electrical behavior, and the nature of its different bonds under compression have been discussed and compared with their parent binary compounds and with related ternary materials. In this context, the Raman spectrum of SnSb2Te4 exhibits vibrational modes that are associated but forbidden in rocksalt-type SnTe; thus showing a novel way to experimentally observe the forbidden vibrational modes of some compounds. Here, some of the bonds are identified with metavalent bonding, which were already observed in their parent binary compounds. The behavior of SnSb2Te4 is framed within the extended orbital radii map of BA(2)Te(4) compounds, so our results pave the way to understand the pressure behavior and stability ranges of other "natural van der Waals" compounds with similar stoichiometry.This work has been performed under financial support from the Spanish MINECO under Project MALTA-CONSOLIDER TEAM network (RED2018-102612-T) and Project FIS2017-83295-P, from Generalitat Valenciana under Project PROMETEO/2018/123. This publication is a product of the "Programa de Valoracion y Recursos Conjuntos de I+D+i VLC/CAMPUS and has been financed by the Spanish Ministerio de Educacion, Cultura y Deporte, as part of "Programa Campus de Excelencia Internacional". Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. J.A.S. acknowledges a "Ramon y Cajal" fellowship (RYC-2015-17482) for financial support, and E.L.D.S. acknowledges Marie Sklodowska-Curie Grant No. 785789-COMEX from the European Union's Horizon 2020 research and innovation program. We also thank ALBA synchrotron and DIAMOND light source for funded experiments.Sans-Tresserras, JÁ.; Vilaplana Cerda, RI.; Da Silva, EL.; Popescu, C.; Cuenca-Gotor, VP.; Andrada-Chacón, A.; Sánchez-Benitez, J.... (2020). Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression. Inorganic Chemistry. 59(14):9900-9918. https://doi.org/10.1021/acs.inorgchem.0c01086S990099185914Mellnik, A. R., Lee, J. S., Richardella, A., Grab, J. L., Mintun, P. J., Fischer, M. H., … Ralph, D. C. (2014). Spin-transfer torque generated by a topological insulator. Nature, 511(7510), 449-451. doi:10.1038/nature13534Chen, Y. L., Analytis, J. G., Chu, J.-H., Liu, Z. K., Mo, S.-K., Qi, X. L., … Shen, Z.-X. (2009). 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High-pressure structural and elastic properties of Tl2O3

The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl2O3 has been determined and compared to related compounds. It has been found experimentally that Tl2O3 remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl2O3. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh2O3-II-type structure and at 24.2 GPa to the orthorhombic alpha-Gd2S3-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa. (C) 2014 AIP Publishing LLC.This study was supported by the Spanish government MEC under Grant Nos. MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ-1551 4161893), by MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by Generalitat Valenciana (GVA-ACOMP-2013-1012 and GVA-ACOMP-2014-243). We acknowledge Diamond Light Source for time on beamline I15 under proposal EE6517 and I15 beamline scientist for technical support. A.M. and P.R.-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. B.G.-D. and J.A.S. acknowledge financial support through the FPI program and Juan de la Cierva fellowship. J.R.-F. acknowledges the Alexander von Humboldt Foundation for a postdoctoral fellowship.Gomis, O.; Santamaría-Pérez, D.; Ruiz-Fuertes, J.; Sans, JA.; Vilaplana Cerda, RI.; Ortiz, HM.; García-Domene, B.... (2014). High-pressure structural and elastic properties of Tl2O3. 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Manejo de la inmunosupresión en pacientes trasplantados de riñón con COVID19. Estudio multicéntrico nacional derivado del registro COVID de la Sociedad Española de Nefrología

Introduction: SARS CoV2 infection has had a major impact on renal transplant patients with a high mortality in the first months of the pandemic. Intentional reduction of immunosuppressive therapy has been postulated as one of the cornerstone in the management of the infection in the absence of targeted antiviral treatment. This has been modified according to the patient`s clinical situation and its effect on renal function or anti-HLA antibodies in the medium term has not been evaluated.Objectives: Evaluate the management of immunosuppressive therapy made during SARS-CoV2 infection, as well as renal function and anti-HLA antibodies in kidney transplant patients 6 months after COVID19 diagnosis.Material and methods: Retrospective, national multicentre, retrospective study (30 centres) of kidney transplant recipients with COVID19 from 01/02/20 to 31/12/20. Clinical variables were collected from medical records and included in an anonymised database. SPSS statistical software was used for data analysis.Results: renal transplant recipients with COVID19 were included (62.6% male), with a mean age of 57.5 years. The predominant immunosuppressive treatment prior to COVID19 was triple therapy with prednisone, tacrolimus and mycophenolic acid (54.6%) followed by m-TOR inhibitor regimens (18.6%). After diagnosis of infection, mycophenolic acid was discontinued in 73.8% of patients, m-TOR inhibitor in 41.4%, tacrolimus in 10.5% and cyclosporin A in 10%. In turn, 26.9% received dexamethasone and 50.9% were started on or had their baseline prednisone dose increased. Mean creatinine before diagnosis of COVID19, at diagnosis and at 6 months was: 1.7 +/- 0.8, 2.1 +/- 1.2 and 1.8 +/- 1 mg/dl respectively (p < 0.001). 56.9% of the patients (N = 350) were monitored for anti-HLA antibodies. 94% (N = 329) had no anti-HLA changes, while 6% (N = 21) had positive anti-HLA antibodies. Among the patients with donor-specific antibodies post-COVID19 (N = 9), 7 patients (3.1%) had one immunosuppressant discontinued (5 patients had mycophenolic acid and 2 had tacrolimus), 1 patient had both immunosuppressants discontinued (3.4%) and 1 patient had no change in immunosuppression (1.1%), these differences were not significant.Conclusions: The management of immunosuppressive therapy after diagnosis of COVID19 was primarily based on discontinuation of mycophenolic acid with very discrete reductions or discontinuations of calcineurin inhibitors. This immunosuppression management did not influence renal function or changes in anti-HLA antibodies 6 months after diagnosis