Search results for "Delafossite"
showing 10 items of 10 documents
ChemInform Abstract: Metal-Metal Bonding and Metallic Behavior in Some ABO2 Delafossites.
2010
We present results of ab initio band structure calculations on some ABO2 delafossite oxides that have both the A and B sites occupied by transition metals. This class of materials includes insulators as well as some of the most conducting oxides. The calculations have been performed in order to understand the nature of the metallic and insulating states and the extensive metal−metal bonding displayed by these materials. The effect of polytypism on the electronic structure is examined. Among the interesting aspects of the electronic structure of these materials are the contributions from both A and B atoms to states near the Fermi energy and the highly disperse nature of bands derived from t…
Electronic structure of CuAlO2 and CuScO2 delafossites under pressure
2007
The electronic structure of CuAlO 2 and CuScO 2 delafossites is investigated by means of optical absorption measurements under pressure and ab initio band structure calculations. Measurements are carried out on CuAlO 2 monocrystals and pulsed laser deposited CuAlO 2 and CuScO 2 thin films up to 20 GPa. CuAlO 2 is an indirect semiconductor that is stable in the pressure range explored here. The pressure coefficients of the indirect and direct gaps are found to be 15 meV/GPa and 2 meV/GPa respectively. CuScO 2 is a direct semiconductor and the pressure coefficient of the excitonic peak energy is -5.5 meV/GPa. Two reversible phase transitions are observed in CuScO 2 . At 13 GPa the delafossite…
XRD and XAS structural study of CuAlO2under high pressure
2013
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…
Electronic structure of p-type ultraviolet-transparent conducting CuScO2 films
2008
Abstract We investigate the electronic structure of CuScO 2 thin films grown on sapphire and mica substrates by pulsed laser deposition. X-ray diffraction and microanalysis confirm that the films have the expected delafossite crystal structure and stoichiometric proportions. The electronic structure is investigated by means of X-ray and ultraviolet photoelectron spectroscopy. Electronic states in the range 0–1350 eV are identified, making reference to theoretical density-of-states calculations up to 80 eV. Photoelectron spectra near the Fermi energy confirm the p-character of the films. Optical absorption spectroscopy shows that the films are transparent up to 3.7 eV and exhibit an intense …
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…
Refractive index of the CuAlO2delafossite
2008
The refractive index of the CuAlO2 delafossite has been determined from interference measurements in single crystals performed in the visible, near and mid infrared regions of the spectrum. The analysis of the refractive index dispersion corresponding to light polarization perpendicular to the c-axis (P ⊥ c) yields a static dielectric constant of 0 = 7.7 ± 0.8 and a low frequency electronic constant ∞ = 5.1 ± 0.1. The relevant infrared active mode is found to be at 550 ± 25 cm−1. The electronic contribution can be well described by a Penn gap at 39 000 ± 1000 cm−1. Both the refractive index and its dispersion are found to be smaller for P||c than for P ⊥ c.
Vibrational properties of delafossiteCuGaO2at ambient and high pressures
2005
In this paper we investigate the vibrational properties of $\mathrm{Cu}\mathrm{Ga}{\mathrm{O}}_{2}$ delafossite by means of Raman experiments and ab initio calculations. Both investigations have been performed at ambient pressure and also at high pressure. The two Raman-active modes have frequencies ${w}_{{E}_{g}}=368\ifmmode\pm\else\textpm\fi{}1\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$ and ${w}_{{A}_{1g}}=729\ifmmode\pm\else\textpm\fi{}1\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$, and pressure coefficients $2.78\ifmmode\pm\else\textpm\fi{}0.03\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}∕\mathrm{GPa}$ $({E}_{g})$ and $4.64\ifmmode\pm\else\text…
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.
Metal−Metal Bonding and Metallic Behavior in Some ABO2 Delafossites
1998
We present results of ab initio band structure calculations on some ABO2 delafossite oxides that have both the A and B sites occupied by transition metals. This class of materials includes insulators as well as some of the most conducting oxides. The calculations have been performed in order to understand the nature of the metallic and insulating states and the extensive metal−metal bonding displayed by these materials. The effect of polytypism on the electronic structure is examined. Among the interesting aspects of the electronic structure of these materials are the contributions from both A and B atoms to states near the Fermi energy and the highly disperse nature of bands derived from t…
Revealing the Electronic Structure and Optical Properties of CuFeO2 as a p-Type Oxide Semiconductor
2021
Delafossite CuFeO2 is a p-type oxide semiconductor with a band gap of ∼1.5 eV, which has attracted great interests for applications in solar energy harvesting and oxide electronics. However, there are still some discrepancies in the literature regarding its fundamental electronic structure and transport properties. In this paper, we use a synergistic combination of resonant photoemission spectroscopy and X-ray absorption spectroscopy to directly study the electronic structure of well-defined CuFeO2 epitaxial thin films. Our detailed study reveals that CuFeO2 has an indirect and d-d forbidden band gap of 1.5 eV. The top of the valence band (VB) of CuFeO2 mainly consists of occupied Fe 3d sta…