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

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

Analytic Trajectories for Mobility Edges in the Anderson Model

A basis of Bloch waves, distorted locally by the random potential, is introduced for electrons in the Anderson model. Matrix elements of the Hamiltonian between these distorted waves are averages over infinite numbers of independent site-energies, and so take definite values rather than distributions of values. The transformed Hamiltonian is ordered, and may be interpreted as an itinerant electron interacting with a spin on each site. In this new basis, the distinction between extended and localized states is clear, and edges of the bands of extended states, the mobility edges, are calculated as a function of disorder. In two dimensions these edges have been found in both analytic and numerical applications of tridiagonalization, but they have not been found in analytic approaches based on perturbation theory, or the single-parameter scaling hypothesis; nor have they been detected in numerical approaches based on scaling or critical distributions of level spacing. In both two and three dimensions the mobility edges in this work are found to separate with increasing disorder for all disorders, in contrast with the results of calculation using numerical scaling for three dimensions. The analytic trajectories are compared with recent results of numerical tridiagonalization on samples of over 10^9 sites. This representation of the Anderson model as an ordered interacting system implies that in addition to transitions at mobility edges, the Anderson model contains weaker transitions characterized by critical disorders where the band of extended states decouples from individual sites; and that singularities in the distribution of site energies, rather than its second moment, determine localization properties of the Anderson model.Comment: 32 pages, 2 figure

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

An augmented space recursion study of the electronic structure of rough epitaxial overlayers

In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers. The method can take into account roughness, short-ranged clustering effects, surface dilatation and interdiffusion. We illustrate our method by an application of Fe overlayer on Ag (100) surface.Comment: 22 pages, Latex, 6 postscript figure

Does Luttinger liquid behaviour survive in an atomic wire on a surface?

We form a highly simplified model of an atomic wire on a surface by the coupling of two one-dimensional chains, one with electron-electron interactions to represent the wire and and one with no electron-electron interactions to represent the surface. We use exact diagonalization techniques to calculate the eigenstates and response functions of our model, in order to determine both the nature of the coupling and to what extent the coupling affects the Luttinger liquid properties we would expect in a purely one-dimensional system. We find that while there are indeed Luttinger liquid indicators present, some residual Fermi liquid characteristics remain.Comment: 14 pages, 7 figures. Submitted to J Phys

Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory

A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the density matrix without calculating eigenstates.The problem is reduced to independent linear equations at many energy points and the calculation is actually carried out only for a single energy point. The method is robust against the round-off error and the calculation can reach the machine accuracy. With the observation of residual vectors, the accuracy can be controlled, microscopically, independently for each element of the Green's function, and dynamically, at each step in dynamical simulations. The method is applied to both semiconductor and metal.Comment: 10 pages, 9 figures. To appear in Phys. Rev. B. A PDF file with better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses

Exact particle and kinetic energy densities for one-dimensional confined gases of non-interacting fermions

We propose a new method for the evaluation of the particle density and kinetic pressure profiles in inhomogeneous one-dimensional systems of non-interacting fermions, and apply it to harmonically confined systems of up to N=1000 fermions. The method invokes a Green's function operator in coordinate space, which is handled by techniques originally developed for the calculation of the density of single-particle states from Green's functions in the energy domain. In contrast to the Thomas-Fermi (local density) approximation, the exact profiles under harmonic confinement show negative local pressure in the tails and a prominent shell structure which may become accessible to observation in magnetically trapped gases of fermionic alkali atoms.Comment: 8 pages, 3 figures, accepted for publication in Phys. Rev. Let

Efficient Recursion Method for Inverting Overlap Matrix

A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations with the the non-orthogonal localized basis set. This efficient inverting method can be incorporated in several O(N) methods for diagonalization of a generalized secular equation. By studying convergence properties of the 1-norm of an error matrix for diamond and fcc Al, this method is compared to three other O(N) methods (the divide method, Taylor expansion method, and Hotelling's method) with regard to computational accuracy and efficiency within the density functional theory. The test calculations show that the new method is about one-hundred times faster than the divide method in computational time to achieve the same convergence for both diamond and fcc Al, while the Taylor expansion method and Hotelling's method suffer from numerical instabilities in most cases.Comment: 17 pages and 4 figure

Site dilution of quantum spins in the honeycomb lattice

We discuss the effect of site dilution on both the magnetization and the density of states of quantum spins in the honeycomb lattice, described by the antiferromagnetic Heisenberg spin-S model. For this purpose a real-space Bogoliubov-Valatin transformation is used. In this work we show that for the S>1/2 the system can be analyzed in terms of linear spin wave theory. For spin S=1/2, however, the linear spin wave approximation breaks down. In this case, we have studied the effect of dilution on the staggered magnetization using the Stochastic Series Expansion Monte Carlo method. Two main results are to be stressed from the Monte Carlo method: (i) a better value for the staggered magnetization of the undiluted system, m=0.2677(6); (ii) a finite value of the staggered magnetization of the percolating cluster at the classical percolation threshold, showing that there is no quantum critical transition driven by dilution in the Heisenberg model. In the solution of the problem using linear the spin wave method we pay special attention to the presence of zero energy modes. Using a combination of linear spin wave analysis and the recursion method we were able to obtain the thermodynamic limit behavior of the density of states for both the square and the honeycomb lattices. We have used both the staggered magnetization and the density of states to analyze neutron scattering experiments and Neel temperature measurements on quasi-two- -dimensional honeycomb systems. Our results are in quantitative agreement with experimental results on Mn_pZn_{1-p}PS_3 and on the Ba(Ni_pMg_{1-p})_2V_2O_8.Comment: 21 pages (REVTEX), 16 figure