Propiedades de dispersión de luz por partículas irregulares: una aplicación al estudio de las partículas cometarias

Esta tesis está enfocada a la obtención de las propiedades de scattering de una distribución de partículas no esféricas y a su aplicación a las observaciones astronómicas, en longitudes de onda del dominio visible, del polvo cometario, principalmente, y, de una manera más cualitativa, a las medidas de laboratorio de la matriz de scattering por una distribución de partículas minerales de análogos cometarios. En ella se hace un estudio sistemático de partículas tanto regulares como irregulares y de las propiedades de scatterring de conjunto que exhiben al considerar una distribución de tamaños y de formas. Se han considerado dos composiciones para las partículas, una de hielo sucio y silicato con inclusiones de carbono, y otra de carbono silicato. Existe un cierto consenso dentro de la comunidad astrofísica para establecer que el grano cometario tiene una estructura porosa, formando agregados de un cierto número de monómeros. Sin embargo, los experimentos de laboratorio han mostrado que las partículas minerales compactas con composición análoga a la de las partículas cometarias exhiben propiedades similares, por lo que la irregularidad y compacidad han sido dos de los parámetros fundamentales en el estudio. Los resultados han permitido llegar a determinadas conclusiones relacionadas con la taxonomía cometaria, la interpretación de algunos de los elementos de la matriz de scattering y las tendencias que ocurren al modificar alguno de los parámetos que intervienen en el proceso de scattering. Ha sido posible reproducir las medidas de dispersión tanto con partículas compactas como porosas, por lo que no es posible favorecer ninguna de esas dos situaciones.Vilaplana Cerda, RI. (2004). Propiedades de dispersión de luz por partículas irregulares: una aplicación al estudio de las partículas cometarias [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/1837Palanci

The shape influence on the overall single scattering properties of a sample in random orientation

[EN] In order to identify the type of scattering profile that corresponds to some specific shapes, we have performed calculations of some scattering properties for those shapes with a fixed size distribution. Aggregates of different numbers of spheres have been used to fit the laboratory measurements of fly ashes. The results for other shapes, such as rectangular prisms with different axial proportions, particles made of joined cubes, and particles with different fluffiness, are also shown. From all these calculations, it is concluded that the size-averaged scattering matrix elements resembles Rayleigh features, for the size distribution stopping at 1.0¿m, when either the number of spheres or cubes of the aggregates is increased, the shape becomes flatter or the particles become fluffier. We also show the effect of the refractive index on the Qsca vs. X curve in the case of strongly absorbing particles. A tendency to reach the geometric optic regime is observed instead of the Rayleigh regime using the same size distribution. © 2011 Elsevier Ltd.We are grateful to B.T. Draine and P.J. Flatau for making their DDA code available. This work was supported by ‘‘Programa Incentivo a la Investigacion de la UPV’’Vilaplana Cerda, RI.; Luna Molina, R.; Guirado, D. (2011). The shape influence on the overall single scattering properties of a sample in random orientation. Journal of Quantitative Spectroscopy and Radiative Transfer. 112(11):1838-1847. doi:10.1016/j.jqsrt.2011.01.006S183818471121

Joining together theory and practice in the classroom for electrical engineering undergraduates: The large-scale portable laboratory

[EN] Teaching electrical engineering requires a combination of theoretical and practical lessons to acquire knowledge and develop skills. However, in general, laboratory sessions are conducted separately from theoretical lessons for practical reasons. We shall describe a proposal to bridge the gap between theoretical explanation or exercises and practical application in a laboratory: the large-scale portable laboratory. This temporary laboratory can be set up and then collected again in a conventional classroom in just a few minutes. By using safe voltages and currents it allows us to illustrate and mmediately apply theoretical concepts or to discover some phenomena, which can then be explained theoretically. It is a tool to connect experimental observations and theoretical explanations during student learning. This laboratory has some physical limitations and does not replace practical sessions in an electrical engineering laboratory. A full session with this laboratory will be described and the results obtained will subsequently be presented. As a result, student involvement dramatically increases. It provided good results in learning and helped the electric laboratory sessions. Some difficulties such as preparation time and time spent during the session are also discussed.Llovera Segovia, P.; Fuster Roig, VL.; Quijano-Lopez, A.; Vilaplana Cerda, RI. (2019). Joining together theory and practice in the classroom for electrical engineering undergraduates: The large-scale portable laboratory. International Journal of Electrical Engineering Education. 1-11. https://doi.org/10.1177/0020720919833030S11

High-pressure Raman scattering in wurtzite indium nitride

Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.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 and mode Grneisen parameters are obtained, and the experimental results are compared with theoretical values obtained from ab initio lattice-dynamical calculations. Good agreement is found between the experimental and calculated results. © 2011 American Institute of Physics.Work supported by the Spanish MICINN (Projects MAT2010-16116, MAT2008-06873-C02-02, MAT2010-21270-C04-04, and CSD2007-00045), the Catalan Government (BE-DG 2009), and the Spanish Council for Research (PIE2009-CSIC).Ibanez, J.; Manjón Herrera, FJ.; Segura, A.; Oliva, R.; Cusco, R.; Vilaplana Cerda, RI.; Yamaguchi, T.... (2011). High-pressure Raman scattering in wurtzite indium nitride. Applied Physics Letters. 99:119081-119083. https://doi.org/10.1063/1.3609327S11908111908399Veal, T., McConville, C., & Schaff, W. (Eds.). (2009). Indium Nitride and Related Alloys. doi:10.1201/9781420078107Gallinat, C. S., Koblmüller, G., Brown, J. S., Bernardis, S., Speck, J. S., Chern, G. D., … Wraback, M. (2006). In-polar InN grown by plasma-assisted molecular beam epitaxy. Applied Physics Letters, 89(3), 032109. doi:10.1063/1.2234274Li, S. X., Wu, J., Haller, E. E., Walukiewicz, W., Shan, W., Lu, H., & Schaff, W. J. (2003). Hydrostatic pressure dependence of the fundamental bandgap of InN and In-rich group III nitride alloys. Applied Physics Letters, 83(24), 4963-4965. doi:10.1063/1.1633681Gorczyca, I., Plesiewicz, J., Dmowski, L., Suski, T., Christensen, N. E., Svane, A., … Speck, J. S. (2008). Electronic structure and effective masses of InN under pressure. Journal of Applied Physics, 104(1), 013704. doi:10.1063/1.2953094Domènech-Amador, N., Cuscó, R., Artús, L., Yamaguchi, T., & Nanishi, Y. (2011). Raman scattering study of anharmonic phonon decay in InN. Physical Review B, 83(24). doi:10.1103/physrevb.83.245203Serrano, J., Bosak, A., Krisch, M., Manjón, F. J., Romero, A. H., Garro, N., … Kuball, M. (2011). InN Thin Film Lattice Dynamics by Grazing Incidence Inelastic X-Ray Scattering. Physical Review Letters, 106(20). doi:10.1103/physrevlett.106.205501Pinquier, C., Demangeot, F., Frandon, J., Pomeroy, J. W., Kuball, M., Hubel, H., … Gil, B. (2004). Raman scattering in hexagonal InN under high pressure. Physical Review B, 70(11). doi:10.1103/physrevb.70.113202Pinquier, C., Demangeot, F., Frandon, J., Chervin, J.-C., Polian, A., Couzinet, B., … Maleyre, B. (2006). Raman scattering study of wurtzite and rocksalt InN under high pressure. Physical Review B, 73(11). doi:10.1103/physrevb.73.115211Yao, L. D., Luo, S. D., Shen, X., You, S. J., Yang, L. X., Zhang, S. J., … Xie, S. S. (2010). Structural stability and Raman scattering of InN nanowires under high pressure. Journal of Materials Research, 25(12), 2330-2335. doi:10.1557/jmr.2010.0290Cuscó, R., Ibáñez, J., Alarcón-Lladó, E., Artús, L., Yamaguchi, T., & Nanishi, Y. (2009). Raman scattering study of the long-wavelength longitudinal-optical-phonon–plasmon coupled modes in high-mobility InN layers. Physical Review B, 79(15). doi:10.1103/physrevb.79.155210Wagner, J.-M., & Bechstedt, F. (2003). First-principles study of phonon-mode softening under pressure: the case of GaN and AlN. physica status solidi (b), 235(2), 464-469. doi:10.1002/pssb.200301603Weinstein, B. A. (1977). Phonon dispersion of zinc chalcogenides under extreme pressure and the metallic transformation. Solid State Communications, 24(9), 595-598. doi:10.1016/0038-1098(77)90369-6Yakovenko, E. V., Gauthier, M., & Polian, A. (2004). High-pressure behavior of the bond-bending mode of AIN. Journal of Experimental and Theoretical Physics, 98(5), 981-985. doi:10.1134/1.1767565Reparaz, J. S., Muniz, L. R., Wagner, M. R., Goñi, A. R., Alonso, M. I., Hoffmann, A., & Meyer, B. K. (2010). Reduction of the transverse effective charge of optical phonons in ZnO under pressure. Applied Physics Letters, 96(23), 231906. doi:10.1063/1.3447798Perlin, P., Jauberthie-Carillon, C., Itie, J. P., San Miguel, A., Grzegory, I., & Polian, A. (1992). Raman scattering and x-ray-absorption spectroscopy in gallium nitride under high pressure. Physical Review B, 45(1), 83-89. doi:10.1103/physrevb.45.83Manjón, F. J., Errandonea, D., Romero, A. H., Garro, N., Serrano, J., & Kuball, M. (2008). Lattice dynamics of wurtzite and rocksalt AlN under high pressure: Effect of compression on the crystal anisotropy of wurtzite-type semiconductors. Physical Review B, 77(20). doi:10.1103/physrevb.77.205204Jephcoat, A. P., Hemley, R. J., Mao, H. K., Cohen, R. E., & Mehl, M. J. (1988). Raman spectroscopy and theoretical modeling of BeO at high pressure. Physical Review B, 37(9), 4727-4734. doi:10.1103/physrevb.37.4727Ibáñez, J., Segura, A., Manjón, F. J., Artús, L., Yamaguchi, T., & Nanishi, Y. (2010). Electronic structure of wurtzite and rocksalt InN investigated by optical absorption under hydrostatic pressure. Applied Physics Letters, 96(20), 201903. doi:10.1063/1.3431291Goñi, A. R., Siegle, H., Syassen, K., Thomsen, C., & Wagner, J.-M. (2001). Effect of pressure on optical phonon modes and transverse effective charges inGaNandAlN. Physical Review B, 64(3). doi:10.1103/physrevb.64.03520

Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure

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 http://doi.org/10.1021/acs.inorgchem.8b00778[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 lattice-dynamics calculations. Our study has confirmed the alpha (R3m) -> beta' (C2/m) ? beta (R (3) over barm) sequence of pressure-induced phase transitions and has allowed us to understand the mechanism of the monoclinic C2/m to rhombohedral R (3) over barm phase transition. The monoclinic C2/m phase enhances its symmetry gradually until a complete transformation to the rhombohedral R (3) over barm structure is attained above 10-12 GPa. The second-order character of this transition is the reason for the discordance in previous measurements. The comparison of Raman measurements and lattice-dynamics calculations has allowed us to tentatively assign most of the Raman-active modes of the three phases. The comparison of experimental results and simulations has helped to distinguish between the different phases of In2Se3 and resolve current controversies.The authors acknowledge financial support from Spanish government MINECO, the Spanish Agencia Estatal de Investigacion (AEI), and Fondo Europeo de Desarrollo Regional (FEDER) under Grants No. MAT2016-75586-C4-1/2/3-P and MAT2015-71070-REDC.Vilaplana Cerda, RI.; Gallego-Parra, S.; Jorge-Montero, A.; Rodríguez-Hernández, P.; Muñoz, A.; Errandonea, D.; Segura, A.... (2018). Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure. Inorganic Chemistry. 57:8241-8252. https://doi.org/10.1021/acs.inorgchem.8b00778S824182525

Structural and vibrational study of cubic Sb2O3 under high pressure

We report an experimental and theoretical study of antimony oxide (Sb 2O 3) in its cubic phase (senarmontite) under high pressure. X-ray diffraction and Raman scattering measurements up to 18 and 25 GPa, respectively, have been complemented with ab initio total-energy and lattice-dynamics calculations. X-ray diffraction measurements do not provide evidence of a space-group symmetry change in senarmontite up to 18 GPa. However, Raman scattering measurements evidence changes in the pressure coefficients of the Raman mode frequencies at 3.5 and 10 GPa, respectively. The behavior of the Raman modes with increasing pressure up to 25 GPa is fully reproduced by the lattice-dynamics calculations in cubic Sb 2O 3. Therefore, the combined analysis of both experiments and lattice-dynamics calculations suggest the occurrence of two isostructural phase transformations at 3.5 and 10 GPa, respectively. Total-energy calculations show that the isostructural phase transformations occur through local atomic displacements in which senarmontite loses its molecular character to become a three-dimensional solid. In addition, our calculations provide evidence that cubic senarmontite cannot undergo a phase transition to orthorhombic valentinite at high pressure, and that a phase transition to a ß-Bi 2O 3-type structure is possible above 25 GPa. © 2012 American Physical Society.Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by Spanish MICCIN under Projects No. CTQ2009-14596-C02-01 and No. MAT2010-21270-C04-01/04 as well as from Comunidad de Madrid and European Social Fund, S2009/PPQ-1551 4161893 (QUIMAPRES) and from Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia under projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11. Spanish Fundacio Bancaixa Project No. P1-1A2009-08 and Brazilian Capes/Fundacion Carolina (BEX 3939/10-3) are also acknowledged.Pereira, ALJ.; Gracia, L.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.; Errandonea, D.; Nalin, M.... (2012). Structural and vibrational study of cubic Sb2O3 under high pressure. Physical Review B. 85(17):174108-1-174108-11. https://doi.org/10.1103/PhysRevB.85.174108S174108-1174108-118517Youk, J. H., Kambour, R. P., & MacKnight, W. J. (2000). Polymerization of Ethylene Terephthalate Cyclic Oligomers with Antimony Trioxide†. Macromolecules, 33(10), 3594-3599. doi:10.1021/ma991838dZabinski, J. S., Donley, M. S., & McDevitt, N. T. (1993). Mechanistic study of the synergism between Sb2O3 and MoS2 lubricant systems using Raman spectroscopy. Wear, 165(1), 103-108. doi:10.1016/0043-1648(93)90378-yGhosh, A., & Chakravorty, D. (1991). Transport properties of semiconducting CuO-Sb2O3-P2O5glasses. Journal of Physics: Condensed Matter, 3(19), 3335-3342. doi:10.1088/0953-8984/3/19/012Gopalakrishnan, P. S., & Manohar, H. (1975). Kinetics and mechanism of the transformation in antimony trioxide from orthorhombic valentinite to cubic senarmontite. Journal of Solid State Chemistry, 15(1), 61-67. doi:10.1016/0022-4596(75)90271-6Zachariasen, W. H. (1932). THE ATOMIC ARRANGEMENT IN GLASS. Journal of the American Chemical Society, 54(10), 3841-3851. doi:10.1021/ja01349a006Matsumoto, A., Koyama, Y., Togo, A., Choi, M., & Tanaka, I. (2011). Electronic structures of dynamically stable As2O3, Sb2O3, and Bi2O3crystal polymorphs. Physical Review B, 83(21). doi:10.1103/physrevb.83.214110Miller, P. J., & Cody, C. A. (1982). Infrared and Raman investigation of vitreous antimony trioxide. Spectrochimica Acta Part A: Molecular Spectroscopy, 38(5), 555-559. doi:10.1016/0584-8539(82)80146-3Svensson, C. (1975). Refinement of the crystal structure of cubic antimony trioxide, Sb2O3. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 31(8), 2016-2018. doi:10.1107/s0567740875006759Wood, C., van Pelt, B., & Dwight, A. (1972). The Optical Properties of Amorphous and Crystalline Sb2O3. Physica Status Solidi (b), 54(2), 701-706. doi:10.1002/pssb.2220540234Nalin, M., Messaddeq, Y., Ribeiro, S. J. L., Poulain, M., Briois, V., Brunklaus, G., … Eckert, H. (2004). Structural organization and thermal properties of the Sb2O3–SbPO4glass system. J. Mater. Chem., 14(23), 3398-3405. doi:10.1039/b406075jOrosel, D., Dinnebier, R. E., Blatov, V. A., & Jansen, M. (2012). Structure of a new high-pressure–high-temperature modification of antimony(III) oxide, γ-Sb2O3, from high-resolution synchrotron powder diffraction data. Acta Crystallographica Section B Structural Science, 68(1), 1-7. doi:10.1107/s0108768111046751Grzechnik, A. (1999). Compressibility and Vibrational Modes in Solid As4O6. Journal of Solid State Chemistry, 144(2), 416-422. doi:10.1006/jssc.1999.8189Soignard, E., Amin, S. A., Mei, Q., Benmore, C. J., & Yarger, J. L. (2008). High-pressure behavior ofAs2O3: Amorphous-amorphous and crystalline-amorphous transitions. Physical Review B, 77(14). doi:10.1103/physrevb.77.144113Chouinard, C., & Desgreniers, S. (1999). Bi2O3 under hydrostatic pressure: observation of a pressure-induced amorphization. Solid State Communications, 113(3), 125-129. doi:10.1016/s0038-1098(99)00463-9Geng, A., Cao, L., Wan, C., & Ma, Y. (2011). High-pressure Raman investigation of the semiconductor antimony oxide. physica status solidi (c), 8(5), 1708-1711. doi:10.1002/pssc.201000786Manjón, F. J., & Errandonea, D. (2009). Pressure-induced structural phase transitions in materials and earth sciences. physica status solidi (b), 246(1), 9-31. doi:10.1002/pssb.200844238Mao, H. K., Xu, J., & Bell, P. M. (1986). Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions. Journal of Geophysical Research, 91(B5), 4673. doi:10.1029/jb091ib05p04673Rodríguez-Carvajal, J. (1993). Recent advances in magnetic structure determination by neutron powder diffraction. Physica B: Condensed Matter, 192(1-2), 55-69. doi:10.1016/0921-4526(93)90108-iErrandonea, D., Santamaria-Perez, D., Bondarenko, T., & Khyzhun, O. (2010). New high-pressure phase of HfTiO4 and ZrTiO4 ceramics. Materials Research Bulletin, 45(11), 1732-1735. doi:10.1016/j.materresbull.2010.06.061Errandonea, D., Santamaria-Perez, D., Achary, S. N., Tyagi, A. K., Gall, P., & Gougeon, P. (2011). High-pressure x-ray diffraction study of CdMoO4 and EuMoO4. Journal of Applied Physics, 109(4), 043510-043510-5. doi:10.1063/1.3553850Stroppa, D. G., Montoro, L. A., Beltrán, A., Conti, T. G., da Silva, R. O., Andrés, J., … Ramirez, A. J. (2009). Unveiling the Chemical and Morphological Features of Sb−SnO2Nanocrystals by the Combined Use of High-Resolution Transmission Electron Microscopy and ab Initio Surface Energy Calculations. Journal of the American Chemical Society, 131(40), 14544-14548. doi:10.1021/ja905896uBecke, A. D. (1993). Density‐functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7), 5648-5652. doi:10.1063/1.464913Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37(2), 785-789. doi:10.1103/physrevb.37.785Beltrán, A., Gracia, L., & Andrés, J. (2006). Density Functional Theory Study of the Brookite Surfaces and Phase Transitions between Natural Titania Polymorphs. The Journal of Physical Chemistry B, 110(46), 23417-23423. doi:10.1021/jp0643000Grimme, S. (2006). Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry, 27(15), 1787-1799. doi:10.1002/jcc.20495Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010). Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections. The Journal of Physical Chemistry A, 114(43), 11814-11824. doi:10.1021/jp106469xBirch, F. (1952). Elasticity and constitution of the Earth’s interior. Journal of Geophysical Research, 57(2), 227-286. doi:10.1029/jz057i002p00227Whitten, A. E., Dittrich, B., Spackman, M. A., Turner, P., & Brown, T. C. (2004). Charge density analysis of two polymorphs of antimony(iii) oxide. Dalton Transactions, (1), 23. doi:10.1039/b312550eKroumova, E., Aroyo, M. I., Perez-Mato, J. M., Kirov, A., Capillas, C., Ivantchev, S., & Wondratschek, H. (2003). Bilbao Crystallographic Server : Useful Databases and Tools for Phase-Transition Studies. Phase Transitions, 76(1-2), 155-170. doi:10.1080/0141159031000076110Cody, C. A., DiCarlo, L., & Darlington, R. K. (1979). Vibrational and thermal study of antimony oxides. Inorganic Chemistry, 18(6), 1572-1576. doi:10.1021/ic50196a036Gilliam, S. J., Jensen, J. O., Banerjee, A., Zeroka, D., Kirkby, S. J., & Merrow, C. N. (2004). A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60(1-2), 425-434. doi:10.1016/s1386-1425(03)00245-2Mestl, G., Ruiz, P., Delmon, B., & Knozinger, H. (1994). Sb2O3/Sb2O4 in reducing/oxidizing environments: an in situ Raman spectroscopy study. The Journal of Physical Chemistry, 98(44), 11276-11282. doi:10.1021/j100095a008Blower, S. K., & Greaves, C. (1988). The structure of β-Bi2O3 from powder neutron diffraction data. Acta Crystallographica Section C Crystal Structure Communications, 44(4), 587-589. doi:10.1107/s0108270187011661Johansson, B., & Li, S. (2009). Itinerantf-electron elements. 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Physical Review B, 6(6), 2285-2291. doi:10.1103/physrevb.6.2285Chefki, M., Abd-Elmeguid, M. M., Micklitz, H., Huhnt, C., Schlabitz, W., Reehuis, M., & Jeitschko, W. (1998). Pressure-induced Transition of the Sublattice Magnetization inEuCo2P2: Change from Local MomentEu(4f)to ItinerantCo(3d)Magnetism. Physical Review Letters, 80(4), 802-805. doi:10.1103/physrevlett.80.802Caracas, R., & Gonze, X. (2004). Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure. Physical Review B, 69(14). doi:10.1103/physrevb.69.144114Svane, A., Strange, P., Temmerman, W. M., Szotek, Z., Winter, H., & Petit, L. (2001). Pressure-Induced Valence Transitions in Rare Earth Chalcogenides and Pnictides. physica status solidi (b), 223(1), 105-116. doi:10.1002/1521-3951(200101)223:13.0.co;2-iYoo, C. S., Maddox, B., Klepeis, J.-H. P., Iota, V., Evans, W., McMahan, A., … Pickett, W. E. (2005). First-Order Isostructural Mott Transition in Highly Compressed MnO. Physical Review Letters, 94(11). doi:10.1103/physrevlett.94.115502Rosner, H., Koudela, D., Schwarz, U., Handstein, A., Hanfland, M., Opahle, I., … Richter, M. (2006). Magneto-elastic lattice collapse in YCo5. Nature Physics, 2(7), 469-472. doi:10.1038/nphys341Polian, A., Gauthier, M., Souza, S. M., Trichês, D. M., Cardoso de Lima, J., & Grandi, T. A. (2011). Two-dimensional pressure-induced electronic topological transition in Bi2Te3. Physical Review B, 83(11). doi:10.1103/physrevb.83.113106Vilaplana, R., Gomis, O., Manjón, F. J., Segura, A., Pérez-González, E., Rodríguez-Hernández, P., … Kucek, V. (2011). High-pressure vibrational and optical study of Bi2Te3. Physical Review B, 84(10). doi:10.1103/physrevb.84.104112Vilaplana, R., Santamaría-Pérez, D., Gomis, O., Manjón, F. J., González, J., Segura, A., … Kucek, V. (2011). Structural and vibrational study of Bi2Se3under high pressure. Physical Review B, 84(18). doi:10.1103/physrevb.84.184110Sakai, N., Kajiwara, T., Takemura, K., Minomura, S., & Fujii, Y. (1981). Pressure-induced phase transition in Sb2Te3. Solid State Communications, 40(12), 1045-1047. doi:10.1016/0038-1098(81)90248-9Souza, S. M., Trichês, D. M., Poffo, C. M., de Lima, J. C., Grandi, T. A., & de Biasi, R. S. (2011). Structural, thermal, optical, and photoacoustic study of nanocrystalline Bi2Te3 produced by mechanical alloying. Journal of Applied Physics, 109(1), 013512. doi:10.1063/1.3520658Åberg, D., Erhart, P., Crowhurst, J., Zaug, J. M., Goncharov, A. F., & Sadigh, B. (2010). Pressure-induced phase transition in the electronic structure of palladium nitride. Physical Review B, 82(10). doi:10.1103/physrevb.82.10411

Lattice dynamics of Sb2Te3 at high pressures

We report an experimental and theoretical lattice dynamics study of antimony telluride (Sb 2Te 3) up to 26 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the low-pressure rhombohedral (R-3m) phase were observed up to 7.7 GPa. Changes of the frequencies and linewidths were observed around 3.5 GPa where an electronic topological transition was previously found. Raman-mode changes evidence phase transitions at 7.7, 14.5, and 25GPa. The frequencies and pressure coefficients of the new phases above 7.7 and 14.5 GPa agree with those calculated for the monoclinic C2/m and C2/c structures recently observed at high pressures in Bi 2Te 3 and also for the C2/m phase in the case of Bi 2Se 3 and Sb 2Te 3. Above 25 GPa no Raman-active modes are observed in Sb 2Te 3, similarly to the case of Bi 2Te 3 and Bi 2Se 3. Therefore, it is possible that the structure of Sb 2Te 3 above 25 GPa is the same disordered bcc phase already found in Bi 2Te 3 by x-ray diffraction studies. Upon pressure release, Sb 2Te 3 reverts back to the original rhombohedral phase after considerable hysteresis. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the different phases are reported and discussed. © 2011 American Physical Society.This work has been done under financial support from Spanish MICINN under Project Nos. MAT2010-21270-C04-03/04 and CSD-2007-00045 and supported by the Ministry of Education, Youth and Sports of the Czech Republic (MSM 0021627501). E. P.-G. acknowledges the financial support of the Spanish MEC under a FPI fellowship. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster.Gomis Hilario, O.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.; Rodríguez-Hernández, P.; Pérez-González, E.; Muñoz, A.; Kucek, V.... (2011). 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V., Sharp, J., & Badding, J. V. (2001). Large Improvement in Thermoelectric Properties in Pressure-Tuned p-Type Sb1.5Bi0.5Te3. Chemistry of Materials, 13(6), 2068-2071. doi:10.1021/cm000888qChandra Shekar, N. V., Polvani, D. A., Meng, J. F., & Badding, J. V. (2005). Improved thermoelectric properties due to electronic topological transition under high pressure. Physica B: Condensed Matter, 358(1-4), 14-18. doi:10.1016/j.physb.2004.12.020Ovsyannikov, S. V., Shchennikov, V. V., Vorontsov, G. V., Manakov, A. Y., Likhacheva, A. Y., & Kulbachinskii, V. A. (2008). Giant improvement of thermoelectric power factor of Bi2Te3 under pressure. Journal of Applied Physics, 104(5), 053713. doi:10.1063/1.2973201Ovsyannikov, S. V., & Shchennikov, V. V. (2010). High-Pressure Routes in the Thermoelectricity or How One Can Improve a Performance of Thermoelectrics†. Chemistry of Materials, 22(3), 635-647. doi:10.1021/cm902000xLi, C., Ruoff, A. L., & Spencer, C. W. (1961). 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A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3

[EN] We report a comparative theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3 close to ambient pressure. Our enthalpy calculations at 0 K show that at ambient pressure the R3m (tetradymite-like) phase of Sb2Se3 is energetically more stable than the Pnma phase, contrary to what is observed for Sb2S3 and Bi2S3, and irrespective of the exchange-correlation functional employed in the calculations. The result for Sb2Se3 is in contradiction to experiments in which all three compounds are usually grown in the Pnma phase. This result is further confirmed by free-energy calculations taking into account the temperature dependence of unit-cell volumes and phonon frequencies. Lattice dynamics and elastic tensor calculations further show that both the Pnma and R3m phases of Sb2Se3 are dynamically and mechanically stable at zero applied pressure. Since these results suggest that the formation of the R3m phase of Sb2Se3 should be feasible under close to ambient conditions, we provide a theoretical crystal structure and simulated Raman and infrared spectra to help in its identification. We also discuss the results of the two published works that have claimed to have synthesized tetradymite-like Sb2Se3. Finally, the stability of the R3m phase across the three group-15 A(2)X(3) sesquichalcogenides is analysed based on their van der Waals gap and X-X in-plane geometry.This publication is part of the MALTA Consolider Team network (RED2018-102612-T) (MINECO/AEI/10.13039/501100003329), and is supported by I + D + i project PID2019-106383GB41/42/43 (MCIN/AEI/10.13039/501100011033), by the PROMETEO/2018/123(EFIMAT) and CIPROM/2021/075 (GREENMAT) projects (Generalitat Valenciana), and by the European Union Horizon 2020 research and innovation programme under a Marie Sklodowska-Curie grant agreement (785789-COMEX). E. L. d. S., A. M., and P. R.-H. acknowledge computing time provided on the MALTA-Cluster at the University of Oviedo and on the MareNostrum facility through Red Espanola de Supercomputacion (RES) with technical support provided by the Barcelona Supercomputing Center (QCM-2018-3-0032). E. L. d. S. also acknowledges the Network of Extreme Conditions Laboratories (NECL), financed by FCT and co-financed by NORTE 2020 through the Portugal 2020 and FEDER programmes. J. M. S. is grateful to UK Research and Innovation for the support of a Future Leaders Fellowship (MR/T043121/1) and to the University of Manchester for the previous support of a Presidential Fellowship.Da Silva, EL.; Skelton, JM.; Rodríguez-Hernández, P.; Muñoz, A.; Santos, MC.; Martínez-García, D.; Vilaplana Cerda, RI.... (2022). A theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3. Journal of Materials Chemistry C. 10(40):15061-15074. https://doi.org/10.1039/d2tc01484j1506115074104

GdBO3 and YBO3 crystals under compression

[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 pressure-volume equations of state is presented and discussed in the context of contemporary publications which contradict the findings of this work. In particular, the isothermal bulk moduli of GdBO3 and YBO3 are found to be 170(13) and 163(13) GPa respectively, almost 50% smaller than recent findings. Our experimental results provide an accurate revision of the high-pressure compressibility behaviour of GdBO3 and YBO3 which is consistent with the known systematics in isomorphic borates and previous ab initio calculations. Finally, we discuss how experimental/analytical errors could have led to unreliable conclusions reported elsewhere.The authors thank the financial support from the Spanish Ministerio de Ciencia, Innovacion y Universidades, Spanish Research Agency (AEI), Generalitat Valenciana, and European Fund for Regional Development (ERDF, FEDER) under grants nos. FIS2017-83295-P, MAT2016-75586-C4-1/2/3-P, RTI2018-101020-BI00, PID2019-106383 GB-C41/C42/C43, RED2018-102612-T (MALTA Consolier Team), and Prometeo/2018/123 (EFIMAT). R.T. acknowledges funding from the Spanish MINECO via the Juan de la Cierva Formacion program (FJC2018-036185-I), and J.A.S. acknowledges funding from the Ramon y Cajal Fellowship Program (RYC-2015-17482). We also thank ALBA synchrotron light source for funded experiments 2016021648 and 2016021668 at the MSPD-BL04 beamline.Turnbull, R.; Errandonea, D.; Sans-Tresserras, JÁ.; Cuenca-Gotor, VP.; Vilaplana Cerda, RI.; Ibáñez, J.; Popescu, C.... (2021). GdBO3 and YBO3 crystals under compression. Journal of Alloys and Compounds. 866:1-6. https://doi.org/10.1016/j.jallcom.2021.158962S1686

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. 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