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showing 10 items of 13993 documents
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Rivalry of diffusion, external field and gravity in micro-convection of magnetic colloids
2019
Magnetic fields and magnetic materials have promising microfluidic applications. For example, magnetic micro-convection can enhance mixing considerably. However, previous studies have not explained increased effective diffusion during this phenomenon. Here we show that enhanced interface smearing comes from a gravity induced convective motion within a thin microfluidic channel, caused by a small density difference between miscible magnetic and non-magnetic fluids. This motion resembles diffusive behavior and can be described with an effective diffusion coefficient. We explain this with a theoretical model, based on a dimensionless gravitational Rayleigh number, and verify it by numerical si…
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…
Ab initio calculations of CaZrO3, BaZrO3, PbTiO3 and SrTiO3 (001), (011) and (111) surfaces as well as their (001) interfaces
2019
We carried out ab initio calculations for technologically important ABO3 perovskites, like, CaZrO3, BaZrO3, PbTiO3 and SrTiO3, their (001), (011) and (111) surfaces as well as (001) interfaces. For...
Impact of Annealing Temperature on Tunneling Magnetoresistance Multilayer Stacks
2020
The effect of annealing temperatures on the tunnel magnetoresistance (TMR) of MgO-based magnetic tunnel junctions (MTJs) has been investigated for annealing between 190 and 370°C. The TMR shows a maximum value of 215% at an annealing temperature of 330°C. A strong sensitivity of the TMR and the exchange bias of the pinned ferromagnetic layers on the annealing temperature are observed. Depending on sensor application requirements, the MTJ can be optimized either for stability and pinning strength or for a high TMR signal by choosing the appropriate annealing temperature. The switching mechanism of the ferromagnetic layers in the MTJ and the influence of the annealing on the layer properties,…
Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment
2019
The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestat…
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
SiC MOSFET vs SiC/Si Cascode short circuit robustness benchmark
2019
Abstract Nowadays, MOSFET SiC semiconductors short circuit capability is a key issue. SiC/Si Cascodes are compound semiconductors that, in some aspects, show a similar MOSFET behaviour. No interlayer dielectric insulation suggests, in theory, Cascode JFETs as more robust devices. The purpose of this paper is to compare the drift and degradation of two commercial devices static parameters by exposing them to different levels of repetitive 1.5 μs short-circuit campaigns at 85% of its breakdown voltage. Short-circuit time has been set experimentally, and longer times result in catastrophic failure of MOSFET devices due to over self-heating. For this purpose, pre- and post-test short circuit ch…
Influence of surface topography on depth profiles obtained by Rutherford backscattering spectrometry
2000
A method for determining correct depth profiles from samples with rough surfaces is presented. The method combines Rutherford backscattering spectrometry with atomic force microscopy. The topographical information obtained by atomic force microscopy is used to calculate the effect of the surface roughness on the backscattering spectrum. As an example, annealed Au/ZnSe heterostructures are studied. Gold grains were observed on the surfaces of the annealed samples. The annealing also caused diffusion of gold into the ZnSe. Backscattering spectra of the samples were measured with a 2 MeV 4He+ ion beam. A scanning nuclear microprobe was used to verify the results by measuring backscattering fro…