Search results for "Method"
showing 10 items of 13253 documents
Competition between submonolayer ordering and multilayer adsorption: Studies of simple lattice gas models
1986
Abstract We model condensation of adatoms at a substrate surface by a semi-infinite simple cubic lattice gas system. While in the bulk there is just a nearest-neighbour attractive interaction, in the first layer adjacent to the surface we allow for a periodic potential due to the substrate with a period of two lattice spacings, or for a next-nearest-neighbour repulsive interaction mediated by the substrate. Hence order-disorder phenomena may occur in the first layer, while only gas-liquid condensation transitions can occur in layers further away from the substrate surface. The ground-state phase diagrams of this model are obtained exactly, while the behaviour at nonzero temperatures is obta…
Incommensurate phases in adsorbed monolayers: structure and energy of domain walls
2002
Abstract The properties of incommensurate films of domain-wall structure formed on the (1 0 0) plane of face centered cubic crystals are studied by Monte Carlo simulation. The wall energies, wall structure and the wall–wall interaction are determined for different types of domain walls occurring in films which form the c(2×2) registered structure. The systems characterized by different strength and corrugation of the surface potential and of different misfit between adsorbate and adsorbent are discussed. It is demonstrated that heavy as well as light walls are rather strongly localized. Moreover, it is shown that the incommensurate structure with crossing heavy walls has higher stability th…
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
2003
We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze the dispersion of the effective charges near the surface, and calculate the surface energy before and after relaxation, for both ferromagnetric and antiferromagnetic spin orderings in a slab. q 2003 Elsevier Ltd. All rights reserved.
Nature of the non-exponential primary relaxation in structural glass-formers probed by dynamically selective experiments
1998
Several experimental methods feature the potential to distinguish between slow and fast contributions to the non-exponential, ensemble averaged primary response in glass-forming materials. Some of these techniques are based on the selection of subensembles using multi-dimensional nuclear magnetic resonance, optical bleaching, and non-resonant spectral hole burning. Others, such as the time-dependent solvation spectroscopy, measure microscopic responses induced by local perturbations. Using several of these methods it could be demonstrated for various glass-forming materials that the non-exponential relaxation results from a superposition of dynamically distinguishable entities. The experime…
First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface
2004
AbstractFirst principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(001) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(001) surface.
Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films
2001
The results of calculations of SrTiO3 (100) surface relaxation and rumpling with two different terminations (SrO and TiO2) are presented and discussed. We have used the ab initio Hartree–Fock (HF) method with electron correlation corrections and the density functional theory (DFT) with different exchange–correlation functionals, including hybrid exchange techniques. All methods agree well on surface energies and on atomic displacements, as well as on the considerable increase of covalency effects near the surface. More detailed experiments on surface rumpling and relaxation are necessary for further testing of theoretical predictions.
Monte Carlo study of cluster-diameter distribution: An observable to estimate correlation lengths
1997
We report numerical simulations of two-dimensional $q$-state Potts models with emphasis on a new quantity for the computation of spatial correlation lengths. This quantity is the cluster-diameter distribution function $G_{diam}(x)$, which measures the distribution of the diameter of stochastically defined cluster. Theoretically it is predicted to fall off exponentially for large diameter $x$, $G_{diam} \propto \exp(-x/\xi)$, where $\xi$ is the correlation length as usually defined through the large-distance behavior of two-point correlation functions. The results of our extensive Monte Carlo study in the disordered phase of the models with $q=10$, 15, and $20$ on large square lattices of si…
Quantum Monte Carlo study of insulating state in NaV2O5
2003
Abstract Quantum Monte Carlo (QMC) methods are being increasingly used as complements to Hartree–Fock (HF) methods for computing the electronic structure of molecules and materials. We investigate the nature of the insulating state driven by electronic correlations in the ladder compound NaV 2 O 5 ; considered as a quarter-filled system. We use an extended Hubbard model (EHM) to study the role of on-site and inter-site Coulomb interaction. It is found that the insulating state in the charge-disordered phase of this compound take origin from the transfer of spectral density and dynamical fluctuations. Our calculation allows us also, to understand the origin of the insulating states above T C…
DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface
2009
We present the results of ab initio DFT plane wave periodic structure calculations of the LaMnO3 (001) surface. The effects related to three different kinds of pseudopotentials, the slab thickness, magnetic ordering, and surface relaxation are studied and discussed. The antiferromagnetic surface lowest in energy (that is, the spins on Mn ions are parallel in basal plane and antiparallel from plane to plane) has a considerable atomic relaxation up to the fourth plane from the surface. The calculated (Bader) effective charges and the electronic density maps demonstrate a considerable reduction of the Mn atom ionicity on the surface accompanied by a covalent contribution to the Mn–O bonding.
Monte Carlo Study of Dense Monolayer and Bilayer Films on the (100) Plane of Face-Centered Cubic Crystals
1999
A Monte Carlo simulation method in the canonical and in the grand canonical ensembles is used to study the behavior and properties of dense monolayer and bilayer films formed on the (100) plane of model face-centered cubic crystals. Systems with different effects due to the periodicity of the gas−solid potential are considered, and the mechanism of melting in the first and the second adsorbed layer is discussed. It is demonstrated that the film structure is very sensitive to the gas−solid potential corrugation, as well as to the temperature and the surface coverage. In particular, it is shown that monolayer films formed on weakly corrugated surfaces exhibit the incommensurate (dense) phase …