Search results for "GaP"
showing 10 items of 1144 documents
The impact of criminality on the riskiness of cooperative credit banks in Italy: a macroregional approach
2016
In Italy, Credit Cooperative Banks (CCBs), unlike large banks, despite the economic downturn, have continued to extend credit to customers, but at the cost of a higher incidence of bad credit. This increased credit risk of local banks has been caused by management policy choices, such as preferring to modify the conditions applicable to credit supply and to engage firms in long-term credit relationships rather than initiating credit recovery procedures. The originality of this empirical analysis is due to the demonstration of the effects of environmental factors related to the spread of crime and lower economic well-being, higher unemployment rate and poverty of families on the credit marke…
Comparative ab initio calculations of SrTiO3 and CaTiO3 polar (111) surfaces
2012
We present the results of calculations of SrTiO3 and CaTiO3 polar (111) surface relaxations, rumplings, energetics, optical band gaps, and charge distributions using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We have calculated the surface relaxation of the two possible terminations (Ti and SrO3 or CaO3) of the SrTiO3 and CaTiO3 (111) surfaces. According to our calculations, atoms of the first surface layer relax inwards for Ti-, SrO3-, and CaO3-terminated (111) surfaces of both materials. The only exception is outward relaxation of the SrO3-terminated SrTiO3 (111) surface upper layer Sr atom. For both Ti-terminated SrTiO3 and CaTiO3 (111) surfaces our …
Ab initio structural and electronic band-structure study of MgSe
2015
We present a careful and detailed ab initio study of the crystal structure and electronic band structure of different crystalline phases of MgSe. Calculations were performed using the full-potential linear augmented plane wave method. To determine the crystal phase of the ground state of MgSe, we computed the total energy as a function of volume for the rock-salt, zinc-blende, wurtzite, and NiAs phases. From the optimized volume, and by using the Birch–Murnaghan equation of state the lattice parameters , the bulk moduli, and its first pressure derivative () for the different phases of MgSe were found. In our calculations, we have used the local density approach for the exchange–correlation …
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.