Search results for "GaP"
showing 10 items of 1144 documents
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
2017
Abstract Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.
Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4
2009
Abstract Ab initio quantum chemistry calculations of the structural and electronic properties of monoclinic wolframite-type ZnWO 4 crystal have been performed within the periodic linear combination of atomic orbitals (LCAO) method using six different Hamiltonians, based on density functional theory (DFT) and hybrid Hartree-Fock-DFT theory. The obtained results for optimized structural parameters, band gap and partial density of states are compared with available experimental data, and the best agreement is observed for hybrid Hamiltonians. The calculations show that zinc tungstate is a wide band gap material, with the direct gap about 4.6 eV, whose valence band has largely O 2p character, w…
Reactivity between molybdenum and TiO2(110) surfaces: evidence of a sub-monolayer mode and a multilayer mode
2005
Small amounts of molybdenum (from 0.03 to 1.3 eqML) were deposited on non-stoichiometric TiO 2 (1 1 0) surface. The deposits were investigated by means of LEED and X-ray/UV photoemission using synchrotron radiation. For the smallest coverage (<0.2 eqML), deposition leads to oxidation of molybdenum into species close to Mo 4+ .In such a case, states appearing in TiO 2 band gap are mainly due to reduced titanium. For higher coverages, metallic behaviour of molybdenum is observed. This phenomenon was explained, thanks to first principle calculations, as a decrease of the Mo-O interactions for the benefit of the Mo-Mo interactions as the surface molybdenum atom density increases.
Thermo‐optical investigations of NaNbO 3 thin films by spectral ellipsometry
2009
In this work a spectroscopic ellipsometry was applied to the thermo-optical investigations of sodium niobate NaNbO3 (NN) thin films at the wide temperature range of 5–820 K. The temperature dependence of complex refractive index dispersions and optical bang energy of the direct allowed electron transitions were evaluated. Additionally dynamic scans of the main ellipsometric angles at the several fixed wave lengths of 300, 400, 500 and 635 nm were performed to acquire more detailed temperature dependences of the refractive index and extinction coefficient. Pronounced minima/maxima and substantial jumps in the temperature dependence of complex refractive index and band gap energy were found a…
Community effects allow bioelectrical reprogramming of cell membrane potentials in multicellular aggregates: Model simulations.
2020
Bioelectrical patterns are established by spatiotemporal correlations of cell membrane potentials at the multicellular level, being crucial to development, regeneration, and tumorigenesis. We have conducted multicellular simulations on bioelectrical community effects and intercellular coupling in multicellular aggregates. The simulations aim at establishing under which conditions a local heterogeneity consisting of a small patch of cells can be stabilized against a large aggregate of surrounding identical cells which are in a different bioelectrical state. In this way, instructive bioelectrical information can be persistently encoded in spatiotemporal patterns of separated domains with diff…
A size dependent discontinuous decay rate for the exciton emission in ZnO quantum dots
2014
The time resolved UV-fluorescence in ZnO quantum dots has been investigated using femtosecond laser spectroscopy. The measurements were performed as a function of particle size for particles between 3 and 7 nm in diameter, which are in the quantum confined regime. A red shift in the fluorescence maximum is seen while increasing the particle size, which correlates with the shift in band gap due to quantum confinement. The energy difference between the UV-fluorescence and the band gap does, however, increase for the smaller particles. For 3.7 nm particles the fluorescence energy is 100 meV smaller than the band gap energy, whereas it is only 20 meV smaller for the largest particles. This indi…
Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap system.
2013
A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects…
Electronic properties and corrosion resistance of passive films on austenitic and duplex stainless steels
2018
Abstract Passive films were grown at constant potential in acidic (pH∼2) and alkaline (pH∼13) solutions on chromium, AISI 304L, AISI 316L and Duplex stainless steels. Passive films on chromium grow following a high field mechanism considering the presence of dissolution phenomena. According to the photoelectrochemical characterization, passive films on Cr have a bandgap of 3.4 eV when formed in acidic solution, and of 2.4 eV when formed in alkaline solution due to the formation of Cr(OH)3. These films result to be poorly stable against anodic dissolution due to a very anodic flat band potential. Conversely, impedance and photoelectrochemical measurements proved that passive films on stainle…
Computation Cluster Validation in the Big Data Era
2017
Data-driven class discovery, i.e., the inference of cluster structure in a dataset, is a fundamental task in Data Analysis, in particular for the Life Sciences. We provide a tutorial on the most common approaches used for that task, focusing on methodologies for the prediction of the number of clusters in a dataset. Although the methods that we present are general in terms of the data for which they can be used, we offer a case study relevant for Microarray Data Analysis.
Conduction band polarization in some CMR materials
2000
First principles electronic structure calculations reveal certain important common features in the conduction band polarization of many of the newly examined colossal magnetoresistance (CMR) materials. Most CMR compounds seem to possess a localized, magnetic band slightly below the Fermi energy. This localized band transfers polarization to a relatively broad conduction band. The nature of the two bands in different systems can be quite distinct. In the perovskite-derived manganese oxides, the magnetic band is derived from $Mn t_{2g}$ states while the conduction band is derived from Mn e states. In the chalcospinel $Fe_{^0.^5}$ $Cu_{^0.^5}$ $Cr_{2}$$ S_{4}$ , the $Crt_{2g}$ states which are…