Search results for "BAND"
showing 10 items of 2610 documents
High-pressure structural, lattice dynamics, and electronic properties of beryllium aluminate studied from first-principles theory
2021
Abstract The present work reports the complete study of structural, vibrational, mechanical, and electronic properties of BeAl2O4 (known as Chrysoberyl) using first-principles computing methods. The calculated ground-state properties agree quite well with previous experiments. The computed phonon dispersion curves do not show imaginary frequencies confirming the dynamical stability. In addition, the calculated elastic constants also ensure the mechanical stability through fulfillment of mechanical stability criteria. Apart from that, the theoretically determined phonon frequencies agree quite well with previous Raman and infrared experiments at ambient conditions. Various thermodynamic prop…
Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy
2008
The electronic structure of well-ordered single-crystal thin films of CdO100 has been studied using angleresolved photoemission spectroscopy. Quantized electron subbands are observed above the valence-band maximum. The existence of these states provides evidence of an intrinsic electron accumulation space-charge layer near the CdO surface, an interpretation supported by coupled Poisson-Schrodinger calculations. The origin of the accumulation layer result is discussed in terms of the bulk band structure of CdO calculated using quasiparticle-corrected density-functional theory, which reveals that the conduction-band minimum at the Brillouin-zone center lies below the charge neutrality level.
Broad Distribution of Relaxation Times in 0.6PMN-0.4PZN Relaxor Ceramics
2007
In this paper dielectric spectra of 0.6PMN-0.4PZN ceramic obtained from broadband dielectric spectroscopy is presented. Measurements revealed an unusual relaxor like nature. Two different processes in the dielectric spectra have been observed. High frequency, or short relaxation times, behaviour is typical for ferroelectric crystals. Longest relaxation times do not follow Vogel—Fulcher dependence, which is unusual for relaxors.
Optimum Carrier Concentration in n-Type PbTe Thermoelectrics
2014
Taking La- and I-doped PbTe as an example, the current work shows the effects of optimizing the thermoelectric figure of merit, zT, by controlling the doping level. The high doping effectiveness allows the carrier concentration to be precisely designed and prepared to control the Fermi level. In addition to the Fermi energy tuning, La-doping modifies the conduction band, leading to an increase in the density of states effective mass that is confirmed by transport, infrared reflectance and hard X-ray photoelectron spectroscopy measurements. Taking such a band structure modification effect into account, the electrical transport properties can then be well-described by a self-consistent single…
Evidence of Band Bending Induced by Hole Trapping at MAPbI3 Perovskite / Metal Interface
2016
International audience; Electron injection by tunneling from a gold electrode and hole transport properties in polycrystalline MAPbI3 has been investigated using variable temperature experiments and numerical simulations. The presence of a large and unexpected band bending at the Au/MAPbI3 interface is revealed and attributed to the trapping of holes, which enhances the injection of electrons via tunneling. These results elucidate the role of volume and interface defects in state-of-the-art hybrid perovskite semiconductors.
Thermoelectric properties of Sr_3GaSb_3 – a chain-forming Zintl compound
2012
Inspired by the promising thermoelectric properties in the Zintl compounds Ca_3AlSb_3 and Ca_5Al_2Sb_6, we investigate here the closely related compound Sr_3GaSb_3. Although the crystal structure of Sr_3GaSb_3 contains infinite chains of corner-linked tetrahedra, in common with Ca_3AlSb_3 and Ca_5Al_2Sb_6, it has twice as many atoms per unit cell (N = 56). This contributes to the exceptionally low lattice thermal conductivity (κ_L = 0.45 W m^(−1) K^(−1) at 1000 K) observed in Sr_3GaSb_3 samples synthesized for this study by ball milling followed by hot pressing. High temperature transport measurements reveal that Sr_3GaSb_3 is a nondegenerate semiconductor (consistent with Zintl charge-coun…
Electronic Shell Structure and the Crystal Field Splitting in Simple Metals Clusters
1991
An upper limit for the number of atoms in metal clusters capable of exhibiting electronic shell structure has been estimated by comparing the energy difference between the highest occupied and the lowest unoccupied state with the crystal field splitting. The former is obtained by solving the Schrodinger equation for a spherical potential well with hard walls while the latter is obtained from the band structure of the solid. The results indicate that shell structures may persist in clusters containing as many as a million atoms.
Spin resolved photoemission study of Co(0001) films
1996
Abstract Thin ferromagnetic films are of great practical interest as they can exhibit a different magnetic behaviour compared to the bulk crystals due to, e.g., the surface anisotropy. The electronic and magnetic properties of thin cobalt films evaporated on W(110) have been investigated by means of angle and spin resolving photoelectron spectroscopy. The study was focused on electron spin polarization, spin resolved intensities and band structure behaviour in dependence of film thickness, excitation energy, and photoelectron detection angle. In order to interpret the experimental results, we have performed relativistic band structure calculations for the Co(0001) surface. The observed agre…
Two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ inteface with a potential barrier
2015
We present a tight binding description of electronic properties of the interface between LaAlO$_3$ (LAO) and SrTiO$_3$ (STO). The description assumes LAO and STO perovskites as sets of atomic layers in the $x$-$y$ plane, which are weakly coupled by an interlayer hopping term along the $z$ axis. The interface is described by an additional potential, $U_0$, which simulates a planar defect. Physically, the interfacial potential can result from either a mechanical stress at the interface or other structural imperfections. We show that depending on the potential strength, charge carriers (electrons or holes) may form an energy band which is localized at the interface and is within the band gaps …
Transmission properties at microwave frequencies of two-dimensional metallic lattices
1999
The transmission properties of different metallic photonic lattices (square and rectangular) have been experimentally studied. A numerical algorithm based on time domain finite differences has been used for simulating these photonic structures. The introduction of defects in the two-dimensional metallic lattice modifies its transmission spectrum. If metal rods are eliminated from (or added to) the lattice, extremely narrow peaks are observed at some particular frequencies below (or above) the band pass edge. Vicente.Such@uv.es ; Enrique.Navarro@uv.es