0000000000012658
AUTHOR
Juan Angel Sans
showing 52 related works from this author
Study of the bandgap renormalization in Ga-doped ZnO films by means of optical absorption under high pressure and photoelectron spectroscopy
2008
Abstract In this paper we investigate the band gap renormalization in heavily Ga-doped ZnO thin films deposited by pulsed laser deposition on C -plane sapphire and mica substrates. Thin films were studied by ultraviolet photoelectron spectroscopy and also by optical measurements under high pressure. The Fermi-level shift, as obtained from ultraviolet photoelectron experiments, exhibits a relatively small and positive shift (about 0.3 eV) with respect to the valence band for increasing electron concentrations up to 1021 cm−3. The optical gap exhibits a much larger increase (0.6 eV) for the same concentration range. Absorption measurements under pressure show that the pressure coefficient of …
Structural and elastic properties of defect chalcopyrite HgGa2S4 under high pressure
2014
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 pres…
Structural and vibrational behavior of cubic Cu1.80(3)Se cuprous selenide, berzelianite, under compression
2020
[EN] We have performed an experimental study of the crystal structure and lattice dynamics of cubic Cu1.80(3)Se at ambient temperature and high pressures. Two reversible phase transitions were found at 2.9 and 8.7 GPa. The indexation of the angle-dispersive synchrotron x-ray diffraction patterns suggests a large orthorhombic cell and a monoclinic cell for the high-pressure phases. Raman measurements provide additional information on the local structure. The compressibility of the three ambient temperature phases has been determined and compared to that of other sulphides and selenides.
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties
2013
We have performed an experimental study of the crystal structure, lattice dynamics, and optical properties of silver chromate (Ag2CrO4) at ambient temperature and high pressures. In particular, the crystal structure, Raman-active phonons, and electronic band gap have been accurately determined. When the initial orthorhombic Pnma Ag2CrO4 structure (phase I) is compressed up to 4.5 GPa, a previously undetected phase (phase II) has been observed with a 0.95% volume collapse. The structure of phase II can be indexed to a similar orthorhombic cell as phase I, and the transition can be considered to be an isostructural transition. This collapse is mainly due to the drastic contraction of the a ax…
Investigation of lattice dynamical and dielectric properties of MgO under high pressure by means of mid- and far-infrared spectroscopy.
2013
We investigate the lattice dynamical and dielectric properties of MgO single crystals and powders by measurements in the mid- and far-infrared frequency region under high pressures, ranging up to 21.7 GPa. The shift of the restrahlen region is used to determine the pressure dependence of the transverse and longitudinal optical modes. The analysis of the refractive index in the mid- and far-infrared region allowed us to obtain the pressure behavior of the static and electronic dielectric constants. The transverse effective charge slowly decreases under high pressure, reflecting the stability of MgO. As a consequence, the pressure dependence of the static and electronic dielectric constants i…
Structural and Vibrational Properties of Corundum-type In2O3 Nanocrystals under Compression
2017
[EN] This work reports the structural and vibrational properties of nanocrystals of corundum-type In2O3 (rh-In2O3) at high pressures by using angle-dispersive x-ray diffraction and Raman scattering measurements up to 30 GPa. The equation of state and the pressure dependence of the Raman-active modes of the corundum phase in nanocrystals are in good agreement with previous studies on bulk material and theoretical simulations on bulk rh-In2O3. Nanocrystalline rh-In2O3 showed stability under compression at least up to 20 GPa, unlike bulk rh-In2O3 which gradually transforms to the orthorhombic Pbca (Rh2O3-III-type) structure above 12 14 GPa. The different stability range found in nanocrystallin…
Tetrahedral versus octahedral Mn site coordination in wurtzite and rocksalt Zn1−xMnxO investigated by means of XAS experiments under high pressure
2007
Abstract We present the results of x-ray absorption measurements carried out in Zn 1− x Mn x O thin films under high pressure. The Mn environment remains essentially the same for nominal Mn concentrations given by x = 0.05 , 0.1, 0.15 and 0.25. Both the XANES (X-ray Absorption Near Edge Structure) and EXAFS (Extended X-ray Absorption Fine Structure) indicate that Mn occupies the Zn site, being surrounded by four oxygen atoms at 2.02±0.01 A. The substitutional hypothesis is reinforced by comparing the differences between the ambient (wurtzite) and high pressure (rocksalt) spectra, which correspond to tetrahedral and octahedral Mn environments.
Compressibility and Structural Stability of Nanocrystalline TiO2 Anatase Synthesized from Freeze-Dried Precursors
2014
The high-pressure structural behavior of 30 nm nanoparticles of anatase TiO2 was studied under hydrostatic and quasi-hydrostatic conditions up to 25 GPa. We found that the structural sequence is not sensitive to the use of different pressure transmitting media. Anatase-type nanoparticles exhibit a phase transition beyond 12 GPa toward a baddeleyite-type structure. Under decompression this phase transition is irreversible, and a metastable columbite-type structure is recovered at ambient conditions. The bulk modulus of anatase-type nanoparticles was determined confirming that nanoparticles of TiO2 are more compressible than bulk TiO2. Similar conclusions were obtained after the determination…
Optical, X-ray absorption and photoelectron spectroscopy investigation of the Co site configuration in Zn1−xCoxO films prepared by pulsed laser depos…
2007
Abstract In this paper, we investigate the Co site configuration in Zn1−xCoxO thin films by means of different spectroscopic techniques. Thin films were prepared by pulsed laser deposition with Co proportion from 1% to 30%. The Co 2p doublet observed in the X-ray photoelectron spectra exhibits the spin–orbit splitting and shake-up satellites typical of Co+2 ionization states. X-ray absorption spectra at the Co K-edge, taken in fluorescence mode, unambiguously show that Co atoms are in tetrahedral configuration substituting for Zn over the whole composition range. Optical absorption spectra provide further evidence of the tetrahedral coordination of Co cations, both through the internal tran…
Experimental and Theoretical Study of Bi2O2Se Under Compression
2018
[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 res…
InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties
2016
We have theoretically investigated the elastic properties of calcite-type orthoborates ABO(3) (A= Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we have obtained the elastic moduli (B, G and E), Poisson's ratio (nu), B/G ratio, universal elastic anisotropy index (A(U)), Vickers hardness, and sound wave velocities for both orthoborates. Our simulations show that both borates are more resistive to volume compression than to shear deformation (B > G). Both compounds are ductile and become more ductile, with an increasing elastic anisotropy, as pressure increases. We have also calculated some thermodynamic properties, like D…
High-pressure structural and elastic properties of Tl2O3
2014
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 h…
Pressure dependence of the optical properties of wurtzite and rock-salt Zn1–xCoxO thin films
2007
In this paper we investigate the electronic structure of Zn 1-x Co x O by means of optical absorption measurements under pressure. Thin films of Zn 1-x Co x O with different Co content (from 1 to 30%) were prepared by pulsed laser deposition on mica substrates. Absorption spectra exhibit three main features that are clearly correlated to the Co content in the films: (i) absorption peaks in the infrared associated to crystal-field-split internal transitions in the Co 3d shell, with very small pressure coefficients due to their atomic character; (ii) a broad absorption band below the fundamental edge associated to charge transfer transitions, that exhibit relatively large pressure coefficient…
Direct observation of elemental segregation in InGaN nanowires by X-ray nanoprobe
2011
Using synchrotron radiation nanoprobe, this work reports on the elemental distribution in single Inx Ga1–xN nanowires (NWs) grown by molecular beam epitaxy directly on Si(111) substrates. Single NWs dispersed on Al covered sapphire were characterized by nano-X-ray fluorescence, Raman scattering and photoluminescence spectroscopy. Both Ga and In maps reveal an inhomogeneous axial distribution inside sin- gle NWs. The analysis of NWs from the same sample but with different dimensions suggests a decrease of In segregation with the reduction of NW diameter, while Ga distribution seems to remain unaltered. Photoluminescence and Raman scattering measurements carried out on ensembles of NWs exhibi…
GdBO3 and YBO3 crystals under compression
2021
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 isomor…
Pressure-induced phase transition in hydrothermally grown ZnO nanoflowers investigated by Raman and photoluminescence spectroscopy.
2015
This paper reports the pressure-dependent photoluminescence and Raman spectral investigation of hydrothermally synthesized ZnO nanoflowers at room temperature. Intrinsic near-band-edge UV emission from ZnO nanoflowers is monotonously blue-shifted under pressures up to 13.8 GPa with a pressure coefficient of 26 meV GPa(-1), and this pressure value is nearly 5 GPa above the transition pressure from the wurtzite to the rock salt phase for bulk ZnO. The Raman band corresponds to the wurtzite phase, the [Formula: see text] and [Formula: see text] modes were observed up to about 11 GPa from the spectra. The apparent discrepancy in the transition pressures as determined from photoluminescence and …
Structural Characterization of Aurophilic Gold(I) Iodide under High Pressure
2019
[EN] The effects of pressure on the crystal structure of aurophilic tetragonal gold iodide have been studied by means of powder X-ray diffraction up to 13.5 GPa. We found evidence of the onset of a phase transition at 1.5 GPa that is more significant from 3.8 GPa. The low- and high-pressure phases coexist up to 10.7 GPa. Beyond 10.7 GPa, an irreversible process of amorphization takes place. We determined the axial and bulk compressibility of the ambient-pressure tetragonal phase of gold iodide up to 3.3 GPa. This is extremely compressible with a bulk modulus of 18.1(8) GPa, being as soft as a rare gas, molecular solids, or organometallic compounds. Moreover, its response to pressure is anis…
PrVO$_4$ under High Pressure: Effects on Structural, Optical and Electrical Properties
2020
In pursue of a systematic characterization of rare-earth vanadates under compression, in this work we present a multifaceted study of the phase behavior of zircon-type orthovanadate PrVO$_4$ under high pressure conditions, up until 24 GPa. We have found that PrVO$_4$ undergoes a zircon to monazite transition at around 6 GPa, confirming previous results found by Raman experiments. A second transition takes place above 14 GPa, to a BaWO$_4$-I--type structure. The zircon to monazite structural sequence is an irreversible first-order transition, accompanied by a volume collapse of about 9.6%. Monazite phase is thus a metastable polymorph of PrVO$_4$. The monazite-BaWO$_4$-II transition is found…
Optical properties of wurtzite and rock-salt ZnO under pressure
2005
Abstract This paper reports on the pressure dependence of the optical absorption edge of ZnO in the wurtzite and rock-salt phase, up to 14 GPa. Both vapor-phase monocrystals and pulsed-laser-deposition thin films have been investigated. In both types of samples the wurtzite to rock-salt transition is observed at 9.7±0.2 GPa. The absorption tail of the fundamental gap, as measured in monocrystals, exhibits a pressure coefficient of 24.5±2 meV/GPa. The evolution under pressure of the full absorption edge of the wurtzite phase is studied with thin film samples, yielding a slightly lower pressure coefficient (23.0±0.5 meV/GPa for the A–B exciton). Rock-salt ZnO is shown to be an indirect semico…
Structural study of α-Bi2O3 under pressure
2013
An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alpha-(BiO3)-O-2) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their equations of state have been determined with angle-dispersive x-ray diffraction measurements. Experimental results have been also compared with theoretical calculations which suggest the possibility of several phase transitions below 10 GPa. However, experiments reveal only a pressure-induced amorphization between 15 and 25 GPa, depending on sample quality and deviatoric stresses. The amorphous phase has been followed up to 45 GPa and its nature di…
Optical properties of thin films of ZnO prepared by pulsed laser deposition
2004
In this paper we report on the structural features and optical properties of wurtzite ZnO films epitaxially grown on sapphire, fluorite and mica substrates by means of pulsed laser deposition (PLD). Post-deposition annealing results in a clear improvement of the film quality, reflected by the small width of the exciton-related lines in both the absorption and the photoluminescence spectra. Photoluminescence spectra revealed a multi-line structure which is identified in term of free excitons and excitons complexes with neutral donors and deep centers. The relative intensity of the PL lines mainly depends on the nature of the substrate used. Concerning optoelectronic applications it is especi…
Pressure-induced amorphization of YVO4:Eu3+ nanoboxes
2016
A structural transformation from the zircon-type structure to an amorphous phase has been found in YVO4:Eu3+ nanoboxes at high pressures above 12.7 GPa by means of x-ray diffraction measurements. However, the pair distribution function of the high-pressure phase shows that the local structure of the amorphous phase is similar to the scheelite-type YVO4. These results are confirmed both by Raman spectroscopy and Eu3+ photoluminescence which detect the phase transition to a scheelite-type structure at 10.1 and 9.1 GPa, respectively. The irreversibility of the phase transition is observed with the three techniques after a maximum pressure in the upstroke of around 20 GPa. The existence of two …
Crystal structure of sinhalite MgAlBO4 under high pressure
2015
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 with a first-pressure derivative of B-0' = 4.2(3). A comparison with other olivine-type compounds shows that the value for B0 is 27% larger than that of Mg2SiO4 forsterite and 29% smaller than that of Al2BeO4 chrysoberyl. These differences are interpreted, on the basis of our ab initio calculations, in terms of the relative incompressibility of Al-O bonds in AlO6 octahedra (with a calculated bulk modulus of 250(1) GPa) as compared to Mg-O bonds in MgO6 octahedra (with a ca…
Stability and nature of the volume collapse of ε-Fe2O3 under extreme conditions
2018
Iron oxides are among the major constituents of the deep Earth’s interior. Among them, the epsilon phase of Fe2O3 is one of the less studied polymorphs and there is a lack of information about its structural, electronic and magnetic transformations at extreme conditions. Here we report the precise determination of its equation of state and a deep analysis of the evolution of the polyhedral units under compression, thanks to the agreement between our experiments and ab-initio simulations. Our results indicate that this material, with remarkable magnetic properties, is stable at pressures up to 27 GPa. Above 27 GPa, a volume collapse has been observed and ascribed to a change of the local env…
Pressure-induced phase transition and bandgap collapse in the wide-bandgap semiconductor InTaO4
2016
A pressure-induced phase transition, associated with an increase of the coordination number of In and Ta, is detected beyond 13 GPa in InTaO4 by combining synchrotron x-ray diffraction and Raman measurements in a diamond-anvil cell with ab initio calculations. High-pressure optical-absorption measurements were also carried out. The high-pressure phase has a monoclinic structure that shares the same space group with the low-pressure phase (P2/c). The structure of the high-pressure phase can be considered as a slight distortion of an orthorhombic structure described by space group Pcna. The phase transition occurs together with a unit-cell volume collapse and an electronic band-gap collapse o…
Structural evolution of theCuGaO2delafossite under high pressure
2004
We have performed pseudopotential calculations and x-ray-diffraction and x-ray-absorption measurements on the ${\mathrm{CuGaO}}_{2}$ delafossite under high pressure. We have completely characterized the structural behavior of the low pressure phase. We have found out that the a axis is more compressible than the c axis, and as a consequence the oxygen octahedra defined by the gallium environment tend to become more regular under high pressure. We have determined the internal parameter describing the oxygen position inside the unit cell, and seen that it is nearly constant when pressure is applied. We have observed an irreversible phase transition affecting the copper environment but not the…
Synthesis and High-Pressure Study of Corundum-Type In2O3
2015
This work reports the high-pressure and high-temperature (HP-HT) synthesis of pure rhombohedral (corundum-type) phase of indium oxide (In2O3) from its most stable polymorph, cubic bixbyite-type In2O3, using a multianvil press. Structural and vibrational properties of corundum-type In2O3 (rh-In2O3) have been characterized by means of angle-dispersive powder X-ray diffraction and Raman scattering measurements at high pressures which have been compared to structural and lattice dynamics ab initio calculations. The equation of state and the pressure dependence of the Raman-active modes of the corundum-type phase are reported and compared to those of corundum (α-Al2O3). It can be concluded that …
Pressure effects on the vibrational properties of alpha-Bi2O3: an experimental and theoretical study
2014
We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (alpha-Bi2O3), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied …
Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb2O3
2021
The structural, vibrational and electronic properties of the compressed beta-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit-cell volume and polyhedral unit volume as well as the behaviour of its Raman- and IR-active modes under compression have been interpreted on the basis of ab initio theoretical simulations. Valentinite shows an unusual compressibility up to 15 GPa with four different pressure ranges, whose critical pressures are 2, 4, and 10 GPa. The pressure dependence of the main structural units, the lack of soft phonons, and the electronic density char…
Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
2017
[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 X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination num…
Role ofp-dands-dinteractions in the electronic structure and band gap of Zn1−xMxO (M=Cr, Mn, Fe, Co, Ni, and Cu): Photoelectron and optical spectrosc…
2012
We report an investigation on the effect of $p$-$d$ and $s$-$d$ interactions in the electronic structure, and especially in the band-gap value, of wurtzite wide-gap diluted magnetic semiconductors Zn${}_{1\ensuremath{-}x}$${M}_{x}$O ($M=\mathrm{Cr}$, Mn, Fe, Co, Ni, Cu). Thin films prepared by pulsed laser deposition are investigated by means of optical absorption at low-temperature and photoelectron spectroscopy. Pure wurzite phase is shown to be maintained for Co and Mn concentrations up to 25$%$ and for Cr up to 10$%$, while in the case of Fe, Ni, and Cu, other phases are present for concentrations higher than 5, 2, and 1$%$, respectively. The band gap of the Zn${}_{1\ensuremath{-}x}$${M…
Experimental and Theoretical Study of SbPO 4 under Compression
2019
SbPO4 is a complex monoclinic layered material characterized by a strong activity of the non-bonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a-axis and linked by weak Sb-O electrostatic interactions. In fact, Sb is 4-fold coordination with O similar to what occurs with the P-O coordination, despite the large difference of ionic radii and electronegativity between both elements. Here we report a joint experimental and theoretical study of the structural and vibrational properties of SbPO4 at high pressure. We show that SbPO4 is not only one of the most compressible phosphates but also one of the most compressible compounds of …
Experimental and theoretical study of dense YBO3 and the influence of non-hydrostaticity.
2021
[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 bulk modulus of YBO3 has remained a contentious issue due to a lack of comprehensive experimental and theoretical data and its vibrational modes are far from being understood. Here, we present an experimental-theoretical structural and vibrational study of YBO3. From structural data obtained from synchrotron X-ray diffraction data and ab initio calculations, we have determined the YBO3 bulk modulus, isothermal compressibility tensor and pressure-volume (P-V) equation o…
Structural and vibrational properties of CdAl2S4 under high pressure: Experimental and theoretical approach
2014
The behavior of defect chalcopyrite CdAl2S4 at high pressures and ambient temperature has been investigated in a joint experimental and theoretical study. High-pressure X-ray diffraction and Raman scattering measurements were complemented with theoretical ab initio calculations. The equation of state and pressure dependences of the structural parameters of CdAl2S4 were determined and compared to those of other AB(2)X(4) ordered-vacancy compounds. The pressure dependence of the Raman-active mode frequencies is reported, as well as the theoretical phonon dispersion curves and phonon density of states at 1 atm. Our measurements suggest that defect chalcopyrite CdAl2S4 undergoes a phase transit…
Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides
2012
We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd 2Mo 3N, Ni 2Mo 3C 0.52N 0.48, Co 3Mo 3C 0.62N 0.38, and Fe 3Mo 3C. We have found that they remain stable in their ambient-pressure cubic phase at least up to 48 GPa. All of them have a bulk modulus larger than 330 GPa, the least compressible material being Fe 3Mo 3C, B 0 = 374(3) GPa. In addition, apparently a reduction of compressibility is detected as the carbon content is increased. The equation of state for each material is determined. A comparison with other refractory materials indicates that interstitial nitrides and carbides behave as ultra-incompressible materials. © 2012 American Physic…
Structural and electrical study of the topological insulator SnBi2Te4 at high pressures
2016
We report high-pressure X-ray diffraction and electrical measurements of the topological insulator SnBi2Te4 at room temperature. The pressure dependence of the structural properties of the most stable phase of SnBi2Te4 at ambient conditions (trigonal phase) have been experimentally determined and compared with results of our ab initio calculations. Furthermore, a comparison of SnBi2Te4 with the parent compound Bi2Te3 shows that the central TeSnTe trilayer, which substitutes the Te layer at the center of the TeBiTeBiTe layers of Bi2Te3, plays a minor role in the compression of SnBi2Te4. Similar to Bi2Te3, our resistance measurements and electronic band structure simulations in SnBi2Te4 at hi…
High-pressure Raman investigation of high index facets bounded alpha-Fe2O3 pseudocubic crystals
2021
[EN] High index facet bounded alpha-Fe2O3 pseudocubic crystals has gained the attention of the scientific community due to its promising electrochemical sensing response towards aqueous ammonia. The structural stability of alpha-Fe2O3 pseudocubic crystals is investigated through high-pressure Raman spectroscopy up to 22.2 GPa, and those results are compared with our ab initio theoretical calculations. The symmetry of the experimental Raman-active modes has been assigned by comparison with theoretical data. In addition to the Raman-active modes, two additional Raman features are also detected, whose intensity increases with compression. The origin of these two additional peaks addressed in t…
Structural, vibrational and electrical study of compressed BiTeBr
2016
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 mobilit…
Ordered helium trapping and bonding in compressed arsenolite: Synthesis ofAs4O6·2He
2016
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 thanks to state-of-the-art ab initio calculations. Our results confirm arsenolite as one of the most compressible minerals and provide evidence for ordered helium trapping above 3 GPa between adamantane-type $\mathrm{A}{\mathrm{s}}_{4}{\mathrm{O}}_{6}$ cages. Our calculations indicate that, at relatively small pressures, helium establishes rather localized structural bonds with arsenic forming a compound with stoichiometry $\mathrm{A}{\mathrm{s}}_{4}{\mathrm{O}}_{6}\ifmmode\c…
Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO(3) (A = Al, Sc, Fe, and In)
2014
The structural properties of calcite-type orthoborates ABO(3) (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and theoretically by means of ab initio total-energy calculations. We found that the calcite-type structure remains stable up to the highest pressure explored in the four studied compounds. Experimental and calculated static geometries (unit-cell parameters and internal coordinates), bulk moduli, and their pressure derivatives are in good agreement. The compressibility along the c axis is roughly three times that along the a axis. Our data clearly indicate that the compressibi…
Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression
2020
[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…
Electronic structure and optical properties of CdTe rock-salt high pressure phase
2003
This paper reports on optical absorption and reflectance measurements in thin CdTe samples up to 15 GPa. All studied samples become virtually opaque at the pressure transition between the zinc-blende and rock-salt phases (3.9 GPa). As pressure increases up to 10 GPa, a relative transparency region is observed between 1.2 eV and 2.4 eV, whose high energy edge shifts to higher photon energies. Above 10 GPa the transparency region gradually shrinks and disappears at about 11 GPa. The low energy side of the absorption spectrum is attributed to free carrier absorption, as electronic structure calculations show that rock-salt CdTe is a semimetal or a low gap semiconductor. Band filling effects lo…
Pressure-induced phase transformation in zircon-type orthovanadate SmVO4from experiment and theory
2016
The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. Crystal structure of high-pressure phase and equations of state (EOS) for the zircon- and scheelite-type phases have been determined. Various compressibilities such as bulk, axial and bond, estimated from the expe…
Transition path to a dense efficient-packed post-delafossite phase. Crystal structure and evolution of the chemical bonding
2021
We are thankful for the financial support received from the Spanish Ministerio de Ciencia e Innovación and the Agencia Estatal de Investigación under national projects PGC2018-094417-B-I00 (co-financed by EU FEDER funds), MAT2016-75586-C4-1-P/2-P, FIS2017-83295-P, PID2019-106383GB-C41/C42 and RED2018- 102612-T (MALTA Consolider), and from Generalitat Valenciana under project PROMETEO/2018/123. D.S-P, A.O.R, and J.A.S acknowledge financial support of the Spanish MINECO for the RyC-2014-15643, RyC-2016-20301, and RyC-2015-17482 Ramón y Cajal Grants, respectively.
Pressure dependence of photoluminescence of InAs/InP self-assembled quantum wires
2007
6 páginas, 4 figuras, 1 tabla.-- PACS 62.50.+ p, 73.21.Hb, 78.55.Cr, 78.67.Lt, 81.15.Hi, 81.16.Dn
Structural and vibrational study of pseudocubic CdIn2Se4 under compression
2014
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 this ordered-vacancy compound with pseudocubic structure undergoes a phase transition (7 GPa) toward a disordered rocksalt structure as observed in many other ordered-vacancy compounds. The equation of state and the pressure dependence of the Raman-active modes of this semiconductor have been determined and compared both to ab initio total energy and lattice dynamics calculations and to related compounds. Interestingly, on decreasing pressure, at similar to 2 GPa, CdIn2Se…
Determining the efficiency of optical sources using a smartphone's ambient light sensor
2017
This work reports the use of a smartphone’s ambient light sensor as a valuable tool to study and characterize the efficiency of an optical source. Here, we have measured both luminous efficacy and efficiency of several optical sources (incandescent bulb and halogen lamp) as a function of the electric power consumed and the distance to the optical detector. The illuminance of LEDs as a function of the distance to the optical detector is characterized for different wavelength emissions. Analysis of the results confirms an inverse-square law of the illuminance with the detector–source distance and shows good agreement with values obtained by classical experiments. This experience will trigger …
Complex high-pressure polymorphism of barium tungstate
2012
We have studied BaWO 4 under compression at room temperature by means of x-ray diffraction and Raman spectroscopy. When compressed with neon as a pressure-transmitting medium (quasihydrostatic conditions), we found that BaWO 4 transforms from its low-pressure tetragonal structure into a much denser monoclinic structure. This result confirms our previous theoretical prediction based on ab initio calculations that the scheelite to BaWO 4-II transition occurs at room temperature if kinetic barriers are suppressed by pressure. However, our experiment without any pressure- transmitting medium has resulted in a phase transition to a completely different structure, suggesting nonhydrostaticity may…
Correlation between optical and transport properties of Ga-doped ZnO thin films prepared by pulsed laser deposition
2006
Abstract In this paper we report on the correlation between the transport and optical properties of Ga-doped ZnO films epitaxially grown on C-oriented sapphire substrates by means of pulsed laser deposition. Thin films with electron concentrations ranging between 10 20 and 10 21 cm −3 were prepared from targets containing 0.25–5 at.% Ga. The Ga content in the thin films was estimated by XPS, from the ratio between the intensities of the 2p peaks of Ga and Zn. The electron concentration in the films is very close to the Ga content for films prepared from low Ga content targets even at high deposition temperature. For Ga contents in the target larger than 1%, the Ga content in the films incr…
Phase stability and electronic structure of iridium metal at the megabar range
2019
[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 a recently discovered pressure-induced electronic transition, the so-called core-level crossing transition at the lowest pressure among all the 5d transition metals. Here, we report an experimental structural characterization of iridium by x-ray probes sensitive to both long- and short-range order in matter. Synchrotron-based powder x-ray diffraction results highlight a large stability range (up to 1.4 Mbar) of the low-pressure phase. The compressibility behaviour was char…
High-pressure structural phase transition inMnWO4
2015
The pressure-induced phase transition of the multiferroic manganese tungstate MnWO4 is studied on single crystals using synchrotron x-ray diffraction and Raman spectroscopy. We observe the monoclinic P2/c to triclinic P (1) over bar phase transition at 20.1 GPa and get insight on the phase transition mechanism from the appearance of tilted triclinic domains. Selective Raman spectroscopy experiments with single crystals have shown that the onset of the phase transition occurs 5 GPa below the previously reported pressure obtained from experiments performed with powder samples.
CSD 2044072: Experimental Crystal Structure Determination
2020
Related Article: Juan Angel Sans, Francisco Javier Manjón, André Luis de Jesus Pereira, Javier Ruiz-Fuertes, Catalin Popescu, Alfonso Muñoz, Plácida Rodríguez-Hernández, Julio Pellicer-Porres, Vanesa Paula Cuenca-Gotor, Julia Contreras-García, Jordi Ibañez, and Virginia Monteseguro|2020|ICSD Communication|||