Search results for "spinel"

Phonon properties of the spinel oxideMgTi2O4with theS=1/2pyrochlore lattice

2003

We study the phonon dynamics of ${\mathrm{MgTi}}_{2}{\mathrm{O}}_{4}$ spinel by measuring the Raman and infrared reflectivity spectra in a wide frequency $(100--3000{\mathrm{cm}}^{\ensuremath{-}1})$ and temperature (10 K--300 K) range. The reflectivity spectra are analyzed by a fitting procedure based on a model which includes both Drude and phonon oscillator contributions to the dielectric constant. The phonon assignment is done from comparison between experimental data and shell model lattice dynamical calculations. We find two infrared-active ${F}_{1u}$ symmetry modes superimposed on the free carrier continuum, and four Raman-active modes of ${1A}_{1g},$ ${1E}_{g},$ and ${2F}_{2g}$ symme…

First-principles electronic structure of spinelLiCr2O4:A possible half-metal

2004

We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, ${\mathrm{LiCr}}_{2}{\mathrm{O}}_{4}$ with the ${d}^{2.5}$ electronic configuration. The cell (cubic) and internal (oxygen position) structural parameters have been obtained for this compound through structural relaxation in the first-principles framework. Within the one-electron band picture, we find that ${\mathrm{LiCr}}_{2}{\mathrm{O}}_{4}$ is magnetic, and a candidate half-metal. The electronic structure is substantially different from the closely related and well-known rutile half-metal ${\mathrm{CrO}}_{2}.$ In particular, we find a smaller conduction-band width…

Stabilization of polar solid oxide surfaces: competition between adsorption and reconstruction

2002

Multi-cationic spinel compounds are solids that exhibit polar faces. X-ray Photoelectron spectroscopy revealed the main phenomena allowing the stabilization of these faces, carried out as a function of the material treatment, particularly the cooling rate after thermal treatment at a high temperature (1200°C). This study showed that, whatever the cooling rate, each sample is subject to a significant hydroxylation that reduces the polarity. Nevertheless, it appears that the hydroxyl group content at the surface is a strong function of the cooling rate. Indeed, whereas quenched materials are subject to high levels of hydroxylation, slowly cooled samples are sparingly hydroxylated. This phenom…

Synthesis of refractory metal nuggets and constraints on the thermal histories of nugget-bearing Ca, Al-rich inclusions

2015

Tiny refractory metal nuggets are mainly observed inside Ca, Al-rich inclusions (CAIs) from chondritic meteorites and are commonly assumed to be condensates from a solar composition gas. However, recent detailed studies of metal nugget compositions and their comparison with predictions from condensation show that the observed abundance patterns are extremely difficult to achieve in this way. As a test for the proposed alternative, precipitation from a silicate liquid, we conducted melting experiments, in which nine different refractory metals (nugget components) were equilibrated with each other along with a CAI-like liquid at reducing conditions. When quenched, minerals similar to those in…

Electron Diffraction Reinvestigation of CdCr<sub>2</sub>Se<sub>4</sub> and ZnCr<sub>2-x</sub>V<sub>x</su…

2013

Crystal structure of two spinel single crystals CdCr2Se4 and ZnCr2-xVxSe4 have been reinvestigated using automated electron diffraction tomography method with beam precession. 3D reciprocal space have been reconstructed base on recorded tilt series. For both samples crystal structure was refined and the cubic symmetry with space group Fd-3m was confirmed. No additional electron potential has been located beside occupied atom sites.

Synthetic and natural chromium bearing spinels: an optical spectroscopy study

2014

Four samples of synthetic chromium-bearing spinels of (Mg, Fe2+)(Cr, Fe3+)2O4 composition and four samples of natural spinels of predominantly (Mg, Fe2+)(Al, Cr)2O4 composition were studied at ambient conditions by means of optical absorption spectroscopy. Synthetic end-member MgCr2O4 spinel was also studied at pressures up to ca. 10 GPa. In both synthetic and natural samples, chromium is present predominantly as octahedral Cr3+ seen in the spectra as two broad intense absorption bands in the visible range caused by the electronic spin-allowed 4A2g → 4T2g and 4A2g → 4T1g transitions (U- and Y-band, respectively). A distinct doublet structure of the Y-band in both synthetic and natural spine…

Introduzione

2003

Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations

2018

This study has been carried out within the framework of the EUROfusion Consortium and has been provided funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The authors are indebted to E.A. Kotomin, A.I. Popov and R. Vila for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using both the Marconi supercomputer system at the Computational Simulation Centre (Italy) and the Computer Center of St. Petersburg State University.

Defects induced by He+ irradiation in γ-Si3N4

2021

International audience; Formation and evolution of defect levels in the electronic structure of silicon nitride with cubic spinel structure, -Si 3 N 4 , after the irradiation with He + ions was investigated using spectroscopic techniques. Strong changes of cathodoluminescence (CL), photoluminescence (PL), photoluminescence excitation (PLE) and Raman spectra were detected. In particular, excitonic PL was significantly inhibited and a new near-IR band appeared with the band gap excitation h≥E g =5.05 eV. This was explained by an effective trapping of photoinduced electrons and holes by charged defects. The spectral shift of PL with the excitation photon energy indicated heterogeneous nature…

Garnet and spinel lherzolite assemblages in MgO-Al2O3-SiO2 and CaO-MgO-Al2O3-SiO2: thermodynamic models and an experimental conflict

2012

The recent publication of an updated thermodynamic dataset for petrological calculations provides an opportunity to illustrate the relationship between experimental data and the dataset, in the context of a new set of activity–composition models for several key minerals. These models represent orthopyroxene, clinopyroxene and garnet in the system CaO–MgO–Al2O3–SiO2 (CMAS), and are valid up to 50 kbar and at least 1800 °C; they are the first high-temperature models for these phases to be developed for the Holland & Powell dataset. The models are calibrated with reference to phase-relation data in the subsystems CaO–MgO–SiO2 (CMS) and MgO–Al2O3–SiO2 (MAS), and will themselves form the basis o…