Search results for " GAP"
showing 10 items of 811 documents
First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces.
2010
We present the results of calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the SrZrO(3) and PbZrO(3) (001) and (011) surfaces using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We consider both SrO(PbO) and ZrO(2) terminations of the (001) surface and Sr(Pb), ZrO, and O terminations of the polar SrZrO(3) and PbZrO(3) (011) surfaces. On the (001) surfaces, we find that all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of the SrO-terminated SrZrO(3) (001) surface second layer O atom. Between all (001) and (011) s…
The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO3Perovskite Bulk and the (001) Surface:Abinitio Calculations
2009
We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO 3 , PbTiO 3 , and PbZrO 3 ). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.
Factors affecting the UV-Transparency of Molecular Sieves
1994
The optical properties in the UV-region of several types of molecular sieves were studied. The initial onset of absorption around 280 nm which was observed for basically all samles synthesized without special precautions is not due to an early onset of band gap absorption, but might be correlated to the crystal size as well as structural defects within the crystals, e.g. E'-center or peroxy-radical. Using template free synthesis procedures which lead to small crystals containing few defect sites, we were able to synthesize molevular sieves which were almost completely transparent down to 200 nm. Such crystals can become very important in the development of technical luminophores.
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4
2015
We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.
HgGa2 Se4 under high pressure: An optical absorption study
2015
High-pressure optical absorption measurements have been performed in defect chalcopyrite HgGa2Se4 to investigate the influence of pressure on the bandgap energy and its relation with the pressure-induced order–disorder processes that occur in this ordered-vacancy compound. Two different experiments have been carried out in which the sample undergoes either a partial or a total pressure-induced disorder process at 15.4 and 30.8 GPa, respectively. It has been found that the direct bandgap energies of the recovered samples at 1 GPa were around 0.15 and 0.23 eV smaller than that of the original sample, respectively, and that both recovered samples have different pressure coefficients of the dir…
INFLUENCE OF THE ANODIZATION CONDITIONS ON THE ELECTRONIC PROPERTIES AND CRYSTALLOGRAPHIC STRUCTURES OF THE CORROSION LAYERS ON TUNGSTEN. A PHOTOELEC…
1983
ABSTRACT The influence of morphology, composition and crystallographic structure on the photoelectrochemical behaviour of anodic oxide films on tungsten obtained in various conditions of anodization has been investigated. Different photocurrent spectra and absorption edges were obtained for each type of film. Optical band gaps ranging between 2.55 eV and 3.15 eV were determined for crystalline and amorphous WO 3 films grown in different conditions. The low quantum efficiency of the anodic films must be attributed to the presence of an amorphous (a-W0 3 ) film which controls the transport of the injected photocarriers.
Anomalous d-like surface resonances on Mo(110) analyzed by time-of-flight momentum microscopy.
2015
The electronic surface states on Mo(110) have been investigated using time-of-flight momentum microscopy with synchrotron radiation (hν=35 eV). This novel angle-resolved photoemission approach yields a simultaneous acquisition of the E-vs-k spectral function in the full surface Brillouin zone and several eV energy interval. (kx,ky,EB)-maps with 3.4 A(-1) diameter reveal a rich structure of d-like surface resonances in the spin-orbit induced partial band gap. Calculations using the one-step model in its density matrix formulation predict an anomalous state with Dirac-like signature and Rashba spin texture crossing the bandgap at Γ¯ and EB=1.2 eV. The experiment shows that the linear dispersi…
Effect of pressure on the structural properties and electronic band structure of GaSe
2007
The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the e-GaSe to a disordered NaCi-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered e-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct expe…
Physical Properties of Ba0.95Pb0.05TiO3+0.1%Co2O3
2012
The single-phase perovskite structure of the Ba0.95Pb0.05TiO3+0.1%Co2O3 ceramics was confirmed by the X-ray diffraction method. Microstructural studies revealed that the samples were of good quality and chemically homogeneous. The thermal behaviour of ceramics was studied using the in situ high-temperature X-ray synchrotron powder diffraction investigation. The energy gap of about 3.2 eV was estimated using a reflectance spectroscopy. Measurements showed the influence of Pb and Co on the character of phase transition in the BaTiO3 structure. The results were compared to the ones obtained for pure BaTiO3.