Search results for "approximation"
showing 10 items of 818 documents
Free-standing 2D metals from binary metal alloys
2020
Recent experiment demonstrated the formation of free-standing Au monolayers by exposing Au-Ag alloy to electron beam irradiation. Inspired by this discovery, we used semi-empirical effective medium theory simulations to investigate monolayer formation in 30 different binary metal alloys composed of late d-series metals Ni, Cu, Pd, Ag, Pt, and Au. In qualitative agreement with the experiment, we find that the beam energy required to dealloy Ag atoms from Au-Ag alloy is smaller than the energy required to break the dealloyed Au monolayer. Our simulations suggest that similar method could also be used to form Au monolayers from Au-Cu alloy and Pt monolayers from Pt-Cu, Pt-Ni, and Pt-Pd alloys.
Quantum Mechanical Modelling of Pure and Defective KNbO3 Perovskites
2000
Ab initio electronic structure calculations using the density-functional theory (DFT) are performed for KNbO3 with and without defects. Ferroelectric distortive transitions involve very small changes in energies and are therefore sensitive to DFT-approximations. This is discussed by comparing results obtained with the local density approximation (LDA) to those where generalized gradient approximations (GGA) are used. The results of ab initio calculations for F-type centers and bound hole polarons are compared to those obtained by a semiempirical method of the Intermediate Neglect of the Differential Overlap (INDO), based on the HartreeFock formalism. Supercells with 40 and 320 atoms were us…
Electrical transport with temperature-induced spin disorder in NiMnSb
2019
Abstract We investigate theoretically the combined effect of phonons and magnons caused by finite temperatures on the electrical resistivity of nonstoichiometric half-Heusler NiMnSb alloy. The coherent potential approximation within the alloy analogy model is employed for an efficient treatment of chemical impurities, atomic displacements, and magnetic disorder. Spin fluctuations of local Mn moments are described by two models: (i) uncompensated disordered local moment approach and (ii) tilting of the moments. The calculated resistivity agrees with experimental data, the agreement is good up to 600 K. We show that a strong magnetic disorder leads to a violation of the Matthiessen’s rule for…
First-Principles Simulation of Substitutional Defects in Perovskites
2000
The results of supercell calculations of electronic structure and related properties of substitutional impurities in perovskite oxides KNbO3 and KTaO3 are discussed. For Fe impurities in KNbO3, the results obtained in the local density approximation (LDA) and in the LDA+U approach (that allows an ad hoc treatment of nonlocality in exchange-correlation) are compared, and different impurity charge configurations are discussed. The study of off-centre Li defects in incipient ferroelectric KTaO3 have been done by the appropriately parametrized Intermediate Neglect of Differential Overlap (INDO) method. The interaction energies of two off-centre impurities in different relative configurations ar…
Iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties
2013
The present work reports on the new soft ferromagnetic Heusler phases Fe${}_{2}$NiGe, Fe${}_{2}$CuGa, and Fe${}_{2}$CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal Heusler structure. Together with the known phases Fe${}_{2}$CoGe and Fe${}_{2}$NiGa these materials have been synthesized and characterized by powder x-ray diffraction, ${}^{57}$Fe M\"ossbauer spectroscopy, superconducting quantum interference device, and energy-dispersive x-ray measurements. In particular M\"ossbauer spectroscopy was used to monitor the degree of local atomic order/disorder and to estimate magnetic moments at the Fe sites from the hyperfine fields. It is shown that in con…
New Materials with High Spin Polarization Investigated by X-Ray Magnetic Circular Dichroism
2013
We investigate element-specific spin and orbital magnetic moments of polycrystalline bulk Heusler alloys that are predicted to be half-metallic with composition Co2YZ (Y = Ti, Cr, Mn, Fe and Z = Al, Ga, Si, Ge, Sn, Sb) using magnetic circular dichroism in X-ray absorption spectroscopy (XAS/XMCD). In addition to stoichiometric compounds we also investigate composition series with partly replaced elements on the Y-site (Co2Fe x Cr1−x Si, Co2Mn x Ti1−x Si and Co2Mn x Ti1−x Ge) and on the Z-site (Co2MnGa1−x Ge x ) promising a tailoring of the Fermi level with respect to the minority band gap. We compare experimental results with theoretical predictions elucidating the influence of local disorde…
Realistic investigations of correlated electron systems with LDA + DMFT
2006
Conventional band structure calculations in the local density approximation (LDA) [1–3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly correlated electron systems, such as transition metal oxides and f-electron systems displaying, e.g., Mott insulating and heavy quasiparticle behavior. In this respect, the LDA + DMFT approach which merges LDA with a modern many-body approach, the dynamical mean-field theory (DMFT), has proved to be a breakthrough for the realistic modeling of correlated materials. Depending on the strength of the electronic correlation, a LDA + DMFT calculation yields the weakly correlated LDA results, a strong…
The limits of the rotating wave approximation in electromagnetic field propagation in a cavity
2005
We consider three two-level atoms inside a one-dimensional cavity, interacting with the electromagnetic field in the rotating wave approximation (RWA), commonly used in the atom-radiation interaction. One of the three atoms is initially excited, and the other two are in their ground state. We numerically calculate the propagation of the field spontaneously emitted by the excited atom and scattered by the second atom, as well as the excitation probability of the second and third atom. The results obtained are analyzed from the point of view of relativistic causality in the atom-field interaction. We show that, when the RWA is used, relativistic causality is obtained only if the integrations …
Superfluidity of fermionic pairs in a harmonic trap. Comparative studies: Local Density Approximation and Bogoliubov-de Gennes solutions
2020
Abstract Experiments with ultracold gases on the lattice give the opportunity to realize superfluid fermionic mixtures in a trapping potential. The external trap modifies the chemical potential locally. Moreover, this trap also introduces non-homogeneity in the superconducting order parameter. There are, among other approaches, two methods which can be used to describe the system of two-component mixtures loaded into an optical lattice: the Local Density Approximation (LDA) and the self-consistent Bogoliubov–de Gennes equations. Here, we compare results obtained within these two methods. We conclude that the results can be distinguishable only in the case of a small value of the pairing int…
Phase transitions in polymer blends and block copolymer melts: Some recent developments
2005
The classical concepts about unmixing of polymer blends (Flory-Huggins theory) and about mesophase ordering in block copolymers (Leibler's theory) are briefly reviewed and their validity is discussed in the light of recent experiments, computer simulations and other theoretical concepts. It is emphasized that close to the critical point of unmixing non-classical critical exponents of the Ising universality class are observed, in contrast to the classical mean-field exponents implied by the Flory-Huggins theory. The temperature range of this non-mean-field behavior can be understood by Ginzburg criteria. The latter are also useful to discuss the conditions under which the linearized (Cahn-li…