0000000000164558
AUTHOR
Ch. Ferrer-roca
High-pressure study of the behavior of mineral barite by x-ray diffraction
In this paper, we report the angle-dispersive x-ray diffraction data of barite, BaSO 4, measured in a diamond-anvil cell up to a pressure of 48 GPa, using three different fluid pressure-transmitting media (methanol-ethanol mixture, silicone oil, and He). Our results show that BaSO 4 exhibits a phase transition at pressures that range from 15 to 27 GPa, depending on the pressure media used. This indicates that nonhydrostatic stresses have a crucial role in the high-pressure behavior of this compound. The new high-pressure (HP) phase has been solved and refined from powder data, having an orthorhombic P2 12 12 1 structure. The pressure dependence of the structural parameters of both room- and…
Investigation of lattice dynamical and dielectric properties of MgO under high pressure by means of mid- and far-infrared spectroscopy.
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…
High-pressure x-ray diffraction andab initiostudy ofNi2Mo3N,Pd2Mo3N,Pt2Mo3N,Co3Mo3N, andFe3Mo3N: Two families of ultra-incompressible bimetallic interstitial nitrides
We have studied by means of high-pressure x-ray diffraction the structural stability of ${\text{Ni}}_{2}{\text{Mo}}_{3}\text{N}$, ${\text{Co}}_{3}{\text{Mo}}_{3}\text{N}$, and ${\text{Fe}}_{3}{\text{Mo}}_{3}\text{N}$. We also report ab initio computing modeling of the high-pressure properties of these compounds, ${\text{Pd}}_{2}{\text{Mo}}_{3}\text{N}$ and ${\text{Pt}}_{2}{\text{Mo}}_{3}\text{N}$. We have found that the nitrides remain stable in the ambient-pressure cubic structure at least up to 50 GPa and determined their equation of state. All of them have a bulk modulus larger than 300 GPa. Single-crystal elastic constants have been calculated in order to quantify the stiffness of the i…
Theoretical and experimental study of CaWO4 and SrWO4 under pressure
Abstract In this paper, we combine a theoretical study of the structural phases of CaWO 4 and SrWO 4 under high pressure along with the results of angle-dispersive X-ray diffraction (ADXRD) and X-ray absorption near-edge structure (XANES) measurements of both tungstates up to approximately 20 GPa. The theoretical study was performed within the ab initio framework of the density functional theory (DFT) using a plane-wave basis set and the pseudopotential scheme, with the generalized gradient approximation (GGA) for the exchange and correlation contribution to the energy. Under normal conditions, CaWO 4 and SrWO 4 crystallize in the scheelite structure. Our results show that in a hydrostatic …
Pressure dependence of the optical properties of wurtzite and rock-salt Zn1–xCoxO thin films
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…
Physics demos for all UVEG degrees: a unique project in Spain
Abstract The Physics Demo Project at the University of Valencia ( www.uv.es/fisicademos ) has developed a collection of physics demonstrations to be used during lectures. It consists of more than 130 experimental demos about different physics topics. More than 30 professors borrow them whenever they lecture on physics in any of our 40 courses in 17 different science or technical degrees, involving 246 ECTS and more than 3500 students. Each demo kit with a simple experimental set displays a particular physics phenomenon. An on-line user guide highlights the main physics principles involved, instructions on how to use it and advices of how to link it to the theoretical concepts or to technica…
Experimental and theoretical study on the optical properties of LaVO4 crystals under pressure
We report optical absorption and luminescence measurements in pure and trivalent neodymium (Nd3+) doped LaVO4 crystals up to 25 GPa. Nd3+ luminescence has been employed as a tool to follow the structural changes in the crystal. We also present band-structure and crystal-field calculations that provide the theoretical framework to accurately explain the observed experimental results. In particular, both optical absorption and luminescence measurements evidence that a phase transition takes place close to 12 GPa. They also provide information on the pressure dependence of the band-gap as well as the emission lines under compression. We found drastic changes in the optical properties of LaVO4 …
Optical Absorption of Zinc Selenide Doped with Cobalt (Zn1-xCoxSe) under Hydrostatic Pressure
Optical absorption of the diluted magnetic semiconductor Zn 1-x Co x Se (x = 0.02) has been measured at room temperature under hydrostatic pressure up to 14 GPa in a membrane diamond-anvil cell. We found two absorption features: (i) an absorption structure in the energy range 1.5 to 1.8 eV, with a negligible pressure shift (i.e. (0.45 ± 0.05) meV/GPa) which we have identified as the Co 2+ (3d 7 ) internal transition 4 A 2 (F) → 4 T 1 (P) and (ii) an onset in the energy range 2 to 2.7 eV which redshifts with pressure (dE/dP = (-8.1 ± 0.6) meV/GPa). We have attributed such absorption edge to charge transfer between the ZnSe valence band and the Co 2+ (3d 7 ) levels. On the assumption that tho…
Optical absorption of zinc selenide doped with cobalt (Zn1−xCoxSe) under hydrostatic pressure
Abstract The optical absorption of the diluted magnetic semiconductor Zn1−xCOxSe (x = 0.02) has been measured at room temperature under hydrostatic pressure up to 14GPa in a membrane diamond-anvil cell. We found two absorption features: (i) an absorption structure in the energy range 1.6−1.8eV, with a negligible pressure shift (i.e., 0.45 ± 0.05 meV/GPa) which we have identified as the Co2+(3d7) internal transition 4A2(F)→+4T1(P) and (ii) an onset in the energy range 2−2.7eV which redshifts with pressure (−8.1±0.6meV/GPa). We have attributed such absorption edge to charge transfer between the ZnSe valence band and the Co2+(3d7) levels.
Investigation of the local structure of As-related acceptor centres in InSe by means of fluorescence-detected XAS
In this paper we report on fluorescence-detected XAS measurements in arsenic-doped p-type indium selenide. Absorption spectra taken at the arsenic K-edge allow for an unambiguous determination of the bond length of the As atoms with their first neighbours that turns out to be 2.56 ± 0.02 A. The XANES spectrum and the bond length (as determined from EXAFS oscillations) exhibit weak anisotropy as the angle between the crystal c-axis and the x-ray polarization vector is changed. These results are fully compatible with the model of a single substitutional acceptor (As in Se site), with no bonds along the c-axis (that would give rise to strong linear dicroism in the XANES spectrum). The In–As bo…
Investigation of nitrogen-related acceptor centers in indium selenide by means of photoluminescence: Determination of the hole effective mass
In this work we report on steady-state and time-resolved photoluminescence (PL) measurements in nitrogen-doped p-type indium selenide in the 33--210-K temperature range. In samples with low nitrogen concentration the photoluminescence spectrum consists of exciton-related peaks and a band-to-acceptor recombination peak (2.1-\ensuremath{\mu}s lifetime) with LO-phonon replica. An ionization energy of 65.5 meV is proposed for the nitrogen-related acceptor. A long-lived (18 \ensuremath{\mu}s) component, which consists of an asymmetric broadband centered around the acceptor peak, has been also detected by means of time-resolved PL. Samples with a higher nitrogen concentration show a PL spectrum t…
Pressure-induced amorphization of YVO4:Eu3+ nanoboxes
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 …
XRD and XAS structural study of CuAlO2under high pressure
International audience; We present the results of x-ray diffraction and x-ray absorption spectroscopy experiments in CuAlO2 under high pressure. We discuss the polarization dependence of the x-ray absorption near-edge structure at the Cu K-edge. XRD under high pressure evidences anisotropic compression, the a-axis being more compressible than the c-axis. EXAFS yields the copper-oxygen bond length, from which the only internal parameter of the delafossite structure is deduced. The combination of anisotropic compression and the internal parameter decrease results in a regularization of the AlO6 octahedra. The anisotropic compression is related to the chemical trends observed in the lattice pa…
Determination of the high-pressure crystal structure ofBaWO4andPbWO4
We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in $\mathrm{Ba}\mathrm{W}{\mathrm{O}}_{4}$ and $\mathrm{Pb}\mathrm{W}{\mathrm{O}}_{4}$ at pressures of up to $56\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ and $24\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$, respectively. $\mathrm{Ba}\mathrm{W}{\mathrm{O}}_{4}$ is found to undergo a pressure-driven phase transition at $7.1\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ from the tetragonal scheelite structure (which is stable under normal conditions) to the monoclinic fergusonite structure whereas the same transition takes place in $\mathrm{Pb}\mathrm{W}{\mathrm{O}}_{4}$ at $9\phantom{\rule{0…
Structural evolution of theCuGaO2delafossite under high pressure
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…
Local structure in Ga1−xInxSe alloys
Abstract In this work we study the local structure of layered G a 1 − x I n x S e alloys by means of X-ray Absorption. We complement our research with a Raman study. The available alloys have compositions close to the host binaries. The dependence of XANES (X-ray Near Edge Structure) features with synchrotron polarization clearly establishes the substitutional character of the alloying cations. Interstitial atoms, if present, remain under the detection limit of the technique. EXAFS (Extended X-ray Absorption Fine Structure) demonstrates the existence of G a − I n bonds in the alloys. The cation-anion bond-lengths in the alloys remain similar to that of the pure compounds. There is no signif…
Temperature and pressure dependence of the optical absorption in hexagonal MnTe
The absorption edge of hexagonal (NiAs structure) antiferromagnetic MnTe has been measured by means of light transmission experiments carried out at different temperatures in the range 16--420 K $(P=1\mathrm{bar})$ and hydrostatic pressures up to 9 GPa $(T=295\mathrm{K}).$ An indirect band gap has been found, in agreement with previous band-structure calculations, with an energy of ${E}_{\mathrm{ig}}=1.272\ifmmode\pm\else\textpm\fi{}0.013\mathrm{eV}$ at room temperature and pressure. The temperature dependence of the absorption edge is linear above the N\'eel temperature ${T}_{N}=310\mathrm{K},$ with a temperature coefficient $dE/dT=\ensuremath{-}(3.5\ifmmode\pm\else\textpm\fi{}0.1)\ifmmode…
Light-induced transmission nonlinearities in gallium selenide
The intensity of a He–Ne laser (633 nm, 5 mW) transmitted by different GaSe samples is observed to change in correlation with a Nd-yttrium–aluminum–garnet laser pulse (532 nm, 7.8 ns, 3 mJ) which excites them. Such time response has been attributed to a nonlinear optical effect, i.e., a decrease in the refractive index due to the exciton screening by the photogenerated carriers. A calculation of the absorption coefficient and refractive index at different carrier concentrations has led to a reconstruction of transmittance transients which fully agree with the experimental data at different incident intensities and temperatures. Chantal.Ferrer@uv.es ; Jaqueline.Bouvier@uv.es ; Miguel.Andres@…
High-pressure structural study of the scheelite tungstatesCaWO4andSrWO4
Angle-dispersive x-ray-diffraction and x-ray-absorption near-edge structure measurements have been performed on ${\mathrm{CaWO}}_{4}$ and ${\mathrm{SrWO}}_{4}$ up to pressures of approximately 20 GPa. Both materials display similar behavior in the range of pressures investigated in our experiments. As in the previously reported case of ${\mathrm{CaWO}}_{4}$, under hydrostatic conditions ${\mathrm{SrWO}}_{4}$ undergoes a pressure-induced scheelite-to-fergusonite transition around 10 GPa. Our experimental results are compared to those found in the literature and are further supported by ab initio total-energy calculations, from which we also predict the instability at larger pressures of the …