Augmented space recursion for partially disordered systems

Off-stoichiometric alloys exhibit partial disorder, in the sense that only some of the sublattices of the stoichiometric ordered alloy become disordered. This paper puts forward a generalization of the augmented space recursion (ASR) (introduced earlier by one of us (Mookerjee et al 1997(*))) for systems with many atoms per unit cell. In order to justify the convergence properties of ASR we have studied the convergence of various moments of local density of states and other physical quantities like Fermi energy and band energy. We have also looked at the convergence of the magnetic moment of Ni, which is very sensitive to numerical approximations towards the k-space value 0.6 $\mu_{B}$ with the number of recursion steps prior to termination.Comment: Latex 2e, 21 Pages, 13 Figures, iopb style file attache

A Convergent Method for Calculating the Properties of Many Interacting Electrons

A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies induced by a given localized operator, the operator on which the transitions are projected. It is shown that the transition contributing to the PDoT at each energy is the one which disturbs the system least, and so, by projecting on appropriate operators, the binding energies of equilibrium electronic states and the energies of their elementary excitations can be calculated. The PDoT may be expanded as a continued fraction by the recursion method, and as in other cases the continued fraction converges exponentially with the number of arithmetic operations, independent of the size of the system, in contrast to other numerical methods for which the number of operations increases with system size to maintain a given accuracy. These properties are illustrated with a calculation of the binding energies and zone-boundary spin- wave energies for an infinite spin-1/2 Heisenberg chain, which is compared with analytic results for this system and extrapolations from finite rings of spins.Comment: 30 pages, 4 figures, corrected pd

Phase Diagram for Anderson Disorder: beyond Single-Parameter Scaling

The Anderson model for independent electrons in a disordered potential is transformed analytically and exactly to a basis of random extended states leading to a variant of augmented space. In addition to the widely-accepted phase diagrams in all physical dimensions, a plethora of additional, weaker Anderson transitions are found, characterized by the long-distance behavior of states. Critical disorders are found for Anderson transitions at which the asymptotically dominant sector of augmented space changes for all states at the same disorder. At fixed disorder, critical energies are also found at which the localization properties of states are singular. Under the approximation of single-parameter scaling, this phase diagram reduces to the widely-accepted one in 1, 2 and 3 dimensions. In two dimensions, in addition to the Anderson transition at infinitesimal disorder, there is a transition between two localized states, characterized by a change in the nature of wave function decay.Comment: 51 pages including 4 figures, revised 30 November 200

On the Absence of Spurious Eigenstates in an Iterative Algorithm Proposed By Waxman

We discuss a remarkable property of an iterative algorithm for eigenvalue problems recently advanced by Waxman that constitutes a clear advantage over other iterative procedures. In quantum mechanics, as well as in other fields, it is often necessary to deal with operators exhibiting both a continuum and a discrete spectrum. For this kind of operators, the problem of identifying spurious eigenpairs which appear in iterative algorithms like the Lanczos algorithm does not occur in the algorithm proposed by Waxman

Local Phonon Density of States in an Elastic Substrate

The local, eigenfunction-weighted acoustic phonon density of states (DOS) tensor is calculated for a model substrate consisting of a semi-infinite isotropic elastic continuum with a stress-free surface. On the surface, the local DOS is proportional to the square of the frequency, as for the three-dimensional Debye model, but with a constant of proportionality that is considerably enhanced compared to the Debye value, a consequence of the Rayleigh surface modes. The local DOS tensor at the surface is also anisotropic, as expected. Inside the substrate the local DOS is both spatially anisotropic and non-quadratic in frequency. However, at large depths, the local DOS approaches the isotropic Debye value. The results are applied to a Si substrate.Comment: 7 pages, 2 figures, RevTe

Assessment of the GW Approximation using Hubbard Chains

We investigate the performance of the GW approximation by comparison to exact results for small model systems. The role of the chemical potentials in Dyson's equation as well as the consequences of numerical resonance broadening are examined, and we show how a proper treatment can improve computational implementations of many-body perturbation theory in general. GW and exchange-only calculations are performed over a wide range of fractional band fillings and correlation strengths. We thus identify the physical situations where these schemes are applicable

Echolocation by Quasiparticles

It is shown that the local density of states (LDOS), measured in an Scanning Tunneling Microscopy (STM) experiment, at a single tip position contains oscillations as a function of Energy, due to quasiparticle interference, which is related to the positions of nearby scatterers. We propose a method of STM data analysis based on this idea, which can be used to locate the scatterers. In the case of a superconductor, the method can potentially distinguish the nature of the scattering by a particular impurity.Comment: 4+ page

Weaning at Anglo-Saxon raunds: Implications for changing breastfeeding practice in britain over two millennia.

This study investigated stable-isotope ratio evidence of weaning for the late Anglo-Saxon population of Raunds Furnells, Northamptonshire, UK. δ(15) N and δ(13) C values in rib collagen were obtained for individuals of different ages to assess the weaning age of infants within the population. A peak in δ(15) N values at about 2-year-old, followed by a decline in δ(15) N values until age three, indicates a change in diet at that age. This change in nitrogen isotope ratios corresponds with the mortality profile from the site, as well as with archaeological and documentary evidence on attitudes towards juveniles in the Anglo-Saxon period. The pattern of δ(13) C values was less clear. Comparison of the predicted age of weaning to published data from sites dating from the Iron Age to the 19th century in Britain reveals a pattern of changing weaning practices over time, with increasingly earlier commencement and shorter periods of complementary feeding in more recent periods. Such a change has implications for the interpretation of socioeconomic changes during this period of British history, since earlier weaning is associated with decreased birth spacing, and could thus have contributed to population growth. Am J Phys Anthropol 151:604-612, 2013. © 2013 Wiley Periodicals, Inc

Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japa

Vibrational properties of phonons in random binary alloys: An augmented space recursive technique in the k-representation

We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons in random binary alloys.We propose the augmented space recursion (ASR) as a computationally fast and accurate technique which will incorporate configuration fluctuations over a large local environment. We apply the formalism to $Ni_{55}Pd_{45}$, Ni_{88}Cr_12} and $Ni_{50}Pt_{50}$ alloys which is not a random choice. Numerical results on spectral functions, coherent structure factors, dispersion curves and disordered induced FWHM's are presented. Finally the results are compared with the recent itinerant coherent potential approximation (ICPA) and also with experiments.Comment: 20 pages, LaTeX, 23 figure