Browsing by Subject "Electronic structure"
Now showing items 1-20 of 22
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Article
Ab-initio electronic structure calculations and properties of [SixSn1 − x]3N4 ternary nitrides
(2016)We carry out ab initio electronic structure calculations of (SixSn1 − x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically ...
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Analysis of depolarization ratios of ClNO2 dissolved in methanol
(2014)A detailed analysis of the resonance Raman depolarization ratio dispersion curve for the N-O symmetric stretch of nitryl chloride in methanol at excitation wavelengths spanning the D absorption band is presented. The ...
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Article
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, and Magnetic Properties
(2015)A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the ...
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Conference Object
DFT study of optical properties of Pt-based complexes
(2010)We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes ...
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Article
Effect of halogen substitution on o-Phenylenebiscarbene
(2005)The effect of halogen (F, Cl and Br) perturbation on the geometries and relative energies of five electronic states (one quintet, two triplets and two singlets) of o-phenylenebiscarbene (1-H) is examined computationally ...
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Article
Effects of W6+ doping of TiO2 on the reactivity of supported Rh toward NO: Transient FTIR and mass spectroscopy studies
(1997)The transient adsorption and dissociation of NO over Rh supported on undoped and W6+-doped TiO2 in the temperature range of 25-450°C has been studied by FTIR and mass spectroscopy. It was found that at 25 °C three kinds ...
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Article
Electric control of the spin Hall effect by intervalley transitions
(2014)Controlling spin-related material properties by electronic means is a key step towards future spintronic technologies. The spin Hall effect (SHE) has become increasingly important for generating, detecting and using spin ...
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Article
Electron transfer contact maps
(1997)An exact approach is introduced to establish and compare quantitative structure-function relationships in electron transfer proteins. The strategy is based on the idea of an electron transfer contact map and is motivated ...
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Electron transfer through fluctuating bridges: On the validity of the superexchange mechanism and time-dependent tunneling matrix elements
(2001)An attempt is made to find the most general description of the superexchange mechanism that is valid for time-dependent donor-bridge-acceptor systems. Time-dependent electron-transfer probabilities that involve single MD ...
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Article
Electronic Structure and Thermoelectric Properties of Pseudoquaternary Mg2Si1-x-ySnxGey-Based Materials
(2014)A theoretical study is presented on complex pseudoternary Bi-doped Mg2Si1-x-ySnxGey materials, which have recently been revealed to reach high thermoelectric figures of merit (ZT) of ∼1.4. Morphological characterization ...
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Article
Electronic structure of piezoelectric double-barrier InAs/InP/InAs/InP/InAs (111) nanowires
(2004)The numerical self-consistent solution of the Poisson-Schrodinger equations in cylindrical coordinates for calculating electronic states in the effective mass approximation was implemented. High accuracy and rapid convergence ...
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Conference Object
On the optical properties of thermoelectric alkali metal chalcogenide compounds
(Affiliation: Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, GreeceAffiliation: Department of Chemistry, Michigan State University, East Lansing, MI 48824, United StatesAffiliation: Department of Mechanical and Manufacturing Engineering, University of Cyprus, 1678 Nicosia, CyprusCorrespondence Address: Hatzikraniotis, E.Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece, 2006)Solid solutions of K2Bi8-xSbxSe 13 is an interesting series of complex bismuth-chalcogenide compounds, which are attractive for thermoelectric investigations. The highly anisotropic structure in these compounds results in ...
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Article
Optical and electrical properties of selectively delta-doped strained InxGa1-xAs/GaAs quantum wells
(1996)We report here an investigation of selectively delta-doped strained InGaAs/GaAs quantum wells. Electronic structures of the systems were calculated by self-consistently solving the Schrödinger and Poisson equations and the ...
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Article
Optical and infrared properties of a series of pyramidalized olefin Pt-complexes - DFT study
(2009)We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes ...
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Article
Search for high-mass resonances decaying to eμ in pp̄ collisions at s=1.96TeV
(2006)We describe a general search for resonances decaying to a neutral eμ final state in pp̄ collisions at a center-of-mass energy of 1.96 TeV. Using a data sample representing 344pb-1 of integrated luminosity recorded by the ...
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Article
Search for long-lived charged massive particles in p p̄ collisions at √s = 1.8 TeV
(2003)A study was performed to search for long-lived charged massive particles in 90 pb-1 of data at CDF. No excess over background was observed. Cross section limits were observed using reference models for the two cases of ...
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Article
Spin polarisation and anomalous Hall effect in NiMnSb films
(2004)NiMnSb has attracted a great deal of interest as a spin injector/detector in spintronic devices because it has a Curie temperature of 728 K and is predicted to be half-metallic (100% spin polarized). NiMnSb has been reported ...
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Article
Syntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi2CuSe3I and Bi6Cu3S10I
(2016)Two new metal chalcoiodides were synthesized by solid-state reactions at 400 °C. Crystal Data: Bi2CuSe3I, 1, monoclinic, C2/m, a=14.243(2) Å, b=4.1937(7) Å, c=14.647(2) Å, β=116.095(2)°, V=785.7(2) Å3, and Z=4
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Conference Object
Thermoelectric properties of K2Bi8-xSbxSe13 solid solutions and Se doping
(Affiliation: Department of Chemistry, Michigan State University, East Lansing, MI 48824, United StatesCorrespondence Address: Kyratsi, T.Department of Chemistry, Michigan State University, East Lansing, MI 48824, United States, 2002)Our efforts to improve the thermoelectric properties of β-K2Bi8Se13, led to systematic studies of solid solutions of the type β-K2Bi8-xSbxSe13. The charge transport properties and thermal conductivities were studied for ...
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Article
Triplet excitation energy dynamics in metal-organic frameworks
(2013)Metal-organic frameworks (MOFs) are appealing candidates for use in energy harvesting and concentrating because of their high chromophore density and structural tunability. The ability to engineer electronic excitation ...