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showing 10 items of 9165 documents
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
Thermal- and photo-induced spin crossover in the 1D coordination polymer [Fe(4-tBupy)3][Au(CN)2]2 (4-tBupy = 4-tert-butylpyridine)
2021
Reaction of the unidentate pyridine ligand containing a bulky t-butyl substituent with Fe2+ and [Au(CN)2]− affords a new type of spin crossover (SCO) coordination polymer in the 1D compound [Fe(4-tBupy)3][Au(CN)2]2⋅0.5H2O (1), which is formed by chains of Fe(II) complexes linked through bridging [Au(CN)2]− with three terminal 4-tBupy and one monodentate [Au(CN)2]− ligands completing the octahedral coordination around Fe(II). Longer reaction times led to the minor products [Fe(4-tBupy)2][Au(CN)2]2 (2), which presents a 2D structure more similar to that found in the other SCO compounds based on [Au(CN)2]−, and the 1D compound [Fe(4-tBupy)2(MeOH)][Au(CN)2]2 (3), in which one of the three termi…
Inhomogeneous electron distribution in InN nanowires: Influence on the optical properties
2012
In this work, we study theoretically and experimentally the influence of the surface electron accumulation on the optical properties of InN nanowires. For this purpose, the photoluminescence and photoluminescence excitation spectra have been measured for a set of self-assembled InN NWs grown under different conditions. The photoluminescence excitation experimental lineshapes have been reproduced by a self-consistent calculation of the absorption in a cylindrical InN nanowires. With the self-consistent model we can explore how the optical absorption depends on nanowires radius and doping concentration. Our model solves the Schrodinger equation for a cylindrical nanowire of infinite length, a…
Stability of melt flow during magnetic sonication in a floating zone configuration
2018
Combined static and alternating magnetic fields are shown to create an oscillating pressure that can cause cavitation in molten metals. A time-averaged flow is also excited, consisting of two tori squeezed to thin boundary layers. Flow instability develops as a standing wave between these tori.
High-frequency electrodeless lamps in argon–mercury mixtures
2005
In this paper, numerical and experimental investigations of high-frequency (HF) electrodeless lamps in argon–mercury mixtures are performed. The intensities of the mercury spectral lines having wavelengths λ = 404.66, 435.83, 546.07 nm (7 3S1–6 3P0,1,2) and the resonance line λ = 253.7 nm (6 3 P1–6 1S0) are measured at a wide range of mercury pressures, varying the HF generator current and argon filling pressure. A stationary self-consistent model of HF electrodeless discharge lamp is developed including kinetics of the excited mercury and argon atomic states. Based on the developed model, the radiation characteristics of the discharge plasma are calculated. Numerical simulation of the line…
Topological insulator nanoribbon Josephson junctions: Evidence for size effects in transport properties
2020
We have used Bi$_2$Se$_3$ nanoribbons, grown by catalyst-free Physical Vapor Deposition to fabricate high quality Josephson junctions with Al superconducting electrodes. In our devices we observe a pronounced reduction of the Josephson critical current density $J_c$ by reducing the width of the junction, which in our case corresponds to the width of the nanoribbon. Because the topological surface states extend over the entire circumference of the nanoribbon, the superconducting transport associated to them is carried by modes on both the top and bottom surfaces of the nanoribbon. We show that the $J_c$ reduction as a function of the nanoribbons width can be accounted for by assuming that on…
Exploring the transport properties of equatorially low coordinated erbium single ion magnets
2019
Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C3v symmetry: Er[N(SiMe3)2]3 (1), Er(btmsm)3 (2) and Er(dbpc)3 (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectros…
Electronic structure and magnetic order in Cu Zn(1−)O: A study GGA and GGA + U
2019
Abstract Based on density functional theory within GGA formalism, first-principles calculations were performed in order to study the structural, electronic, and magnetic properties of Cu-doped ZnO compound with dopant concentrations x = 0.028, 0.042, 0.056, and 0.125. It was found that CuxZn(1−x)O is ferromagnetic for both the closest and farthest impurity distances, but it is more stable energetically for the closest one. For all concentrations we obtained nearly half − metallic behavior. The calculations show that two substitutional Cu atoms introduce a magnetic moment of about 2.0 μB for all dopant concentrations. The results indicate that the magnetic ground state originates from the st…
Half-Heusler materials as model systems for phase-separated thermoelectrics
2015
Semiconducting half-Heusler compounds based on NiSn and CoSb have attracted attention because of their good performance as thermoelectric materials. Nanostructuring of the materials was experimentally established through phase separation in (T1−x′Tx″)T(M1−yMy′) alloys when mixing different transition metals (T, T′, T″) or main group elements (M, M′). The electric transport properties of such alloys depend not only on their micro- or nanostructure but also on the atomic-scale electronic structure. In the present work, the influence of the band structure and density of states on the electronic transport and thermoelectric properties is investigated in detail for the constituents of phase-sepa…
Preparation and dielectric properties of (Na 0.5 K 0.5 )NbO 3 ceramics with ZnO and CdO addition
2019
The sintering conditions, phase structure, and electrical properties of the ZnO and CdO doped (Na0.5K0.5)NbO3 (NKN) ceramics were investigated and discussed. All the samples were prepared by a solid state reaction method. The addition of 1 wt% CdO and ZnO as a sintering aid increases the density and lowering the sintering temperature. XRD analysis indicated perovskite structure with monoclinic symmetry. The investigated samples are good quality, the grains are well shaped without a glassy phase. The results of dielectric measurements revealed, that the dielectric properties of NKN based ceramics are stable in the wide temperature range.