Search results for "BAND"
showing 10 items of 2610 documents
Putting the Squeeze on Lead Chromate Nanorods.
2019
We have studied by means of X-ray diffraction and Raman spectroscopy the high-pressure behavior of PbCrO4 nanorods. We have found that these nanorods follow a distinctive structural sequence that differs from that of bulk PbCrO4. In particular, a phase transition from a monoclinic monazite-type PbCrO4 to a novel monoclinic AgMnO4-type polymorph has been discovered at 8.5 GPa. The crystal structure, Raman-active phonons, and compressibility of this novel high-pressure phase are reported for the first time. The experimental findings are supported by ab initio calculations that provide information not only on structural and vibrational properties of AgMnO4-type PbCrO4 but also on the electroni…
Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7
2021
We report a study of the high-pressure behavior of the structural and electronic properties of Zn2V2O7 by means of first-principle calculations using the CRYSTAL code. Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn2V2O7. The reported calculations contribute to the understanding of previous published experiments. They support the existence of three phase transitions for pressures smaller than 6 GPa. The crystal structure of the different high-pressure phases is reported. We have also made a systematic study of the electronic band-structure, determining the band-gap and its pressure dependence for the different poly…
High-pressure behavior ofCaMoO4
2017
We report a high-pressure study of tetragonal scheelite-type $\mathrm{CaMo}{\mathrm{O}}_{4}$ up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density functional theory calculations. We have found evidence of a pressure-induced phase transition near 15 GPa. Experiments and calculations agree in assigning the high-pressure phase to a monoclinic fergusonite-type structure. The reported results are consistent with previous powder x-ray-diffraction experiments, but are in contradiction with the conclusions obtained from earlier Raman measurements, which support the existence of more than one phase transition in the…
Spectroscopic ellipsometry applied to phase transitions in solids: possibilities and limitations
2009
The possibilities of in situ spectroscopic ellipsometry applied to phase transitions investigation in oxide thin films and crystals are examined in this work, along with the use of various parameters calculated from ellipsometric data (band gap energy Eg, refractive index n and surface roughness) together with the directly measured main ellipsometric angles psi and Delta, for the detection of phase transitions. The efficiency of spectroscopic ellipsometry on "surface" phase transition and its sensitivity to surface defects are also demonstrated.
Verwey-type transition in EuNiP
2006
High temperature 151Eu Mossbauer measurements provide proof for inhomogeneous mixed-valent behaviour in EuNiP. We observed that EuNiP undergoes a Verwey-type charge delocalisation transition when heated above 470 K prior to the structural γ-β phase transition at T ≈ 510 K. This finding confirms the results of photoemission spectroscopy in the isostructural compound EuPdP and of TB-LMTO-ASA band structure calculations. We discuss the role of a van Hove singularity associated with a high density of 4f states close to the Fermi energy in inhomogeneous mixed europium valency, and the microscopic mechanism of γ-β phase transition in compounds analogous to EuNiP.
Investigations of Low Temperature Phase Transitions in BiFeO3Ceramic by Infrared Spectroscopy
2011
In this paper, results of new infrared FIR-MIR measurements (wavenumber range of 4000–100 cm−1) in the range of the temperature 300 ÷ 8 K of the BiFeO3 ceramic are presented. Below 200 K only one symmetric band at ca. 800 cm−1 is visible. The full width at half maximum of this band decreases exponentially on cooling. The shape of the band at ca. 545 cm−1connected with A1 (TO) mode also changes between 60–40 K, this is in the vicinity of the phase transition at 50 K. Initially a broad band reveals its components as shoulder bands. Theirs FWHM decrease with cooling.
Properties of dirty two-band superconductors with repulsive interband interaction: Normal modes, length scales, vortices, and magnetic response
2018
Disorder in two-band superconductors with repulsive interband interaction induces a frustrated competition between the phase-locking preferences of the various potential and kinetic terms. This frustrated interaction can result in the formation of an $s+is$ superconducting state, that breaks the time-reversal symmetry. In this paper we study the normal modes and their associated coherence lengths in such materials. We especially focus on the consequences of the soft modes stemming from the frustration and time-reversal-symmetry breakdown. We find that two-bands superconductors with such impurity-induced frustrated interactions display a rich spectrum of physical properties that are absent i…
La importancia del filosofar en español para Juan David García Bacca: literatura y transustanciación.
2017
RESUMENEl presente artículo pretende dar cuenta del origen y cambio radical de paradigma filosófico sufrido por el filósofo de origen Navarro Juan David García Bacca. En especial, trataremos de analizar cómo y por qué razón, el filósofo español pasa de desestimar la posibilidad de una forma propia del filosofar español desde una perspectiva ontológica, hasta tratar la poesía y la literatura como las formas idiosincráticas del hacer filosofía en español. Esta forma característicamente española de hacer filosofía en español será, pues, determinante para la comprensión del abandono de la etapa existencialista garcibaccquiana, y su renovado interés por la obra del poeta Antonio Machado, y su fi…
On the interpretation of the experimental Raman spectrum of β-eucryptite LiAlSiO4 from atomistic computer modeling
2000
Abstract The vibrational spectrum of β-eucryptite LiAlSiO4 with stuffed high quartz structure – commercially relevant for zero-expansion glass ceramics – was calculated by lattice energy minimization and diagonalization of the dynamical matrix using an ab initio based ion-pair shell model potential. A full symmetry analysis of the vibrational modes was carried out. Raman activity of vibrations was calculated under parameterization of individual polarizability factors for each type of interatomic bonds in β-eucryptite LiAlSiO4. Calculated vibrational energies agree with the experimental energies within ±2.3%. Agreement of calculated spectroscopic Raman intensities with experimental intensiti…
Influence of the electrodeposition conditions on the energetics of polypyrrole thin films
2008
The influence of the solvent used for the electrodeposition and that of the dopant anion on the energetics of electrochemically grown polypyrrole were studied by means of a non-destructive optical technique: Photocurrent Spectroscopy. Polypyrrole films doped with the same anion and grown in different solvents, both aqueous and non- aqueous, show the same HOMO-LUMO gap and the same Fermi level location in respect to HOMO. Polypyrrole films doped with different anions in aqueous solutions, present different values of indirect band gap and flat band potential, indicating that dopant anion influences both the defects band and the Fermi level locations.