Suchergebnisse

The structural and vibrational properties of bismuth selenide (Bi2Se3) have been studied by means of x-ray diffraction and Raman scattering measurements up to 20 and 30 GPa, respectively. The measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Our experimental results evidence a phase transition from the low-pressure rhombohedral (R-3m) phase (B-Bi2Se3) with sixfold coordination for Bi to a monoclinic C2/m structure (B-Bi2Se3) with sevenfold coordination for Bi above 10 GPa. The equation of state and the pressure dependence of the lattice parameters and volume of a and B phases of Bi2Se3 are reported. Furthermore, the presence of a pressure-induced electronic topological phase transition in B-Bi2Se3 is discussed. Raman measurements evidence that Bi2Se3 undergoes two additional phase transitions around 20 and 28 GPa, likely toward a monoclinic C2/c and a disordered body-centered cubic structure with 8-fold and 9- or 10-fold coordination, respectively. These two high-pressure structures are the same as those recently found at high pressures in Bi2Te3 and Sb2Te3. On pressure release, Bi2Se3 reverts to the original rhombohedral phase after considerable hysteresis. Symmetries, frequencies, and pressure coefficients of the Raman and infrared modes in the different phases are reported and discussed. ; This work was done under financial support from Spanish Ministry of Science and Innovation under Projects No. MAT2007-66129, No. MAT2010-21270-C04-03/04, and No. CSD-2007-00045 and from the Valencian government under Project No. Prometeo/2011-035. It is also supported by the Ministry of Education, Youth and Sports of the Czech Republic Project No. MSM 0021627501.

In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB(2)X(4) ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation-anion and vacancy-anion distances and compressibilities in HgGa2S4 are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2S4 has been studied. Our calculations indicate that the low-pressure phase of HgGa2S4 becomes mechanically unstable above 13.8 GPa. (C) 2013 Elsevier B. V. All rights reserved. ; This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04 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), by Generalitat Valenciana (GVA-ACOMP-2013-1012), and by the Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). E.P-G., A. M., and P.R-H. acknowledge computing time provided by Red Espa ola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges Juan de la Cierva fellowship program for financial support. ; Gomis Hilario, O.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Luna Molina, R.; Sans, JA.; Manjón Herrera, FJ.; Errandonea, D. (2014). Structural and elastic properties of defect chalcopyrite HgGa2S4 under ...

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. ...

The structural and vibrational properties of bismuth selenide (Bi 2Se 3) have been studied by means of x-ray diffraction and Raman scattering measurements up to 20 and 30 GPa, respectively. The measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Our experimental results evidence a phase transition from the low-pressure rhombohedral (R-3m) phase (¿-Bi 2Se 3) with sixfold coordination for Bi to a monoclinic C2/m structure (ß-Bi 2Se 3) with sevenfold coordination for Bi above 10 GPa. The equation of state and the pressure dependence of the lattice parameters and volume of ¿ and ß phases of Bi 2Se 3 are reported. Furthermore, the presence of a pressure-induced electronic topological phase transition in ¿-Bi 2Se 3 is discussed. Raman measurements evidence that Bi 2Se 3 undergoes two additional phase transitions around 20 and 28 GPa, likely toward a monoclinic C2/c and a disordered body-centered cubic structure with 8-fold and 9- or 10-fold coordination, respectively. These two high-pressure structures are the same as those recently found at high pressures in Bi 2Te 3 and Sb 2Te 3. On pressure release, Bi 2Se 3 reverts to the original rhombohedral phase after considerable hysteresis. Symmetries, frequencies, and pressure coefficients of the Raman and infrared modes in the different phases are reported and discussed. © 2011 American Physical Society. ; This work was done under financial support from Spanish Ministry of Science and Innovation under Projects No. MAT2007-66129, No. MAT2010-21270-C04-03/04, and No. CSD-2007-00045 and from the Valencian government under Project No. Prometeo/2011-035. It is also supported by the Ministry of Education, Youth and Sports of the Czech Republic Project No. MSM 0021627501. E.P.G. acknowledges the financial support of the Spanish Ministry of Education. Supercomputer time was provided by the Red Espanola de Supercomputacion and the MALTA cluster. ; Vilaplana Cerda, RI.; Santamaría-Pérez, D.; Gomis Hilario, O.; Manjón Herrera, FJ.; ...