Search results for "methods"

A comparative study of Ag and Cu adhesion on an MgO(001) surface

2004

Abstract Ab initio calculations were performed on 2D slab models of copper and silver adhesion on a perfect MgO(001) surface using density functional theory (DFT) combined with the localized atomic wave functions, as implemented in both CRYSTAL-98 and CRYSTAL-03 computer codes. To clarify the nature of the interfacial bonding, we consider slab models of the Ag/MgO(001) and Cu/MgO(001) interfaces with six different substrate coverages, varied from 1 4 monolayer (ML) up to 2 ML. The dependence of several key interface properties on the substrate coverage is analyzed. For all coverages, the most favorable sites for the adsorption of metal atoms are found to be above the surface O 2− ions, wher…

Slip Flow Over Structured Surfaces with Entrapped Microbubbles

2008

On hydrophobic surfaces, roughness may lead to a transition to a superhydrophobic state, where gas bubbles at the surface can have a strong impact on a detected slip. We present two-phase lattice Boltzmann simulations of a Couette flow over structured surfaces with attached gas bubbles. Even though the bubbles add slippery surfaces to the channel, they can cause negative slip to appear due to the increased roughness. The simulation method used allows the bubbles to deform due to viscous stresses. We find a decrease of the detected slip with increasing shear rate which is in contrast to some recent experimental results implicating that bubble deformation cannot account for these experiments.…

Electrical conductance of carbon nanotubes with misaligned ends

2013

During a manufacturing process, when a straight carbon nanotube is placed on a substrate, e.g., production of transistors, its two ends are often misaligned. In this study, we investigate the effects of multiwall carbon nanotubes’ (MWCNTs) outer diameter and chirality on the change in conductance due to misalignment of the two ends. The length of the studied MWCNTs was 120 nm, while the diameters ranged between 4 and 7 nm. A mixed finite element-tight-binding approach was carefully designed to realize reduction in computational time by orders of magnitude in calculating the deformation-induced changes in the electrical transport properties of the nanotubes. Numerical results suggest that ar…

Correction to Overview and Essentials of Biomass Gasification Technologies and Their Catalytic Cleaning Methods

2017

WITHDRAWN: Ab initio calculations of SrZrO3 and PbZrO3 (001) surfaces

2010

Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb

2012

The Heusler compound CoTiSb was synthesized and investigated theoretically and experimentally with respect to electronic structure and optical, mechanical, and vibrational properties. The optical properties were investigated in a wide spectral range from 10 meV to 6.5 eV and compared with ab initio calculations. The optical spectra confirm the semiconducting nature of CoTiSb, with a strong exciton absorption at 1.83 eV. The calculated phonon dispersion as well as elastic constants verify the mechanical stability of CoTiSb in the cubic $C{1}_{b}$ system. Furthermore, solid solution series of CoTi${}_{1\ensuremath{-}x}$${M}_{x}$Sb ($M=\text{Sc}$, V and $0\ensuremath{\leqslant}x\ensuremath{\le…

Phonon Dispersion of Wurtzite CdSe: The Bond Charge Model

2000

The phonon dispersion of wurtzite CdSe is presented along the main directions of the Brillouin zone. The study has been performed by using a bond charge model for wurtzite-type semiconductors with only six adjustable parameters. The results are compared against neutron scattering data and ab initio calculations. The phonon eigenvectors corresponding to the vibrational modes at the Γ-point are in very good agreement with the ab initio calculations.

Ab initio calculations of charged point defects in GaN

2005

The Generalized Gradient Approximation (GGA) of a Density Functional Theory (DFT) in LCAO basis is used to determine electronic structure of charged point defects in hexagonal GaN. Impurities of MgGa, ZnGa, SiN and CN (the most common dopants) were considered for charge states 0, ±1, –2. The vacancies of VGa and VN were considered for charge states 0 and 0, ±1, ±2 respectively. The defects in consideration are compared from the point of view of the one-electron states localization. All the calculations were performed for a supercell containing 96 atoms. The divergence due to periodically repeated charges has been eliminated by the use of a uniform background charge of an opposite sign. (© 2…

Electronic transport properties of electron- and hole-doped semiconductingC1bHeusler compounds:NiTi1−xMxSn(M=Sc,V)

2010

The substitutional series of Heusler compounds ${\text{NiTi}}_{1\ensuremath{-}x}{M}_{x}\text{Sn}$ (where $M=\text{Sc},\text{V}$ and $0lx\ensuremath{\le}0.2$) were synthesized and investigated with respect to their electronic structure and transport properties. The results show the possibility to create $n$-type and $p$-type thermoelectrics within one Heusler compound. The electronic structure and transport properties were calculated by all-electron ab initio methods and compared to the measurements. Hard x-ray photoelectron spectroscopy was carried out and the results are compared to the calculated electronic structure. Pure NiTiSn exhibits massive ``in gap'' states containing about 0.1 ele…

First-principles calculations of perovskite thin films

2002

Abstract The results of the electronic structure calculations for different surface terminations of SrTiO3 (1 0 0) perovskite thin films are discussed. These calculations are based on ab initio Hartree–Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti–O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, espe…