Quadratic response theory for spin-orbit coupling in semiconductor heterostructures

This paper examines the properties of the self-energy operator in lattice-matched semiconductor heterostructures, focusing on nonanalytic behavior at small values of the crystal momentum, which gives rise to long-range Coulomb potentials. A nonlinear response theory is developed for nonlocal spin-dependent perturbing potentials. The ionic pseudopotential of the heterostructure is treated as a perturbation of a bulk reference crystal, and the self-energy is derived to second order in the perturbation. If spin-orbit coupling is neglected outside the atomic cores, the problem can be analyzed as if the perturbation were a local spin scalar, since the nonlocal spin-dependent part of the pseudopotential merely renormalizes the results obtained from a local perturbation. The spin-dependent terms in the self-energy therefore fall into two classes: short-range potentials that are analytic in momentum space, and long-range nonanalytic terms that arise from the screened Coulomb potential multiplied by a spin-dependent vertex function. For an insulator at zero temperature, it is shown that the electronic charge induced by a given perturbation is exactly linearly proportional to the charge of the perturbing potential. These results are used in a subsequent paper to develop a first-principles effective-mass theory with generalized Rashba spin-orbit coupling.Comment: 20 pages, no figures, RevTeX4; v2: final published versio

Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures

Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP (001) superlattices using the local-density approximation to density-functional theory and norm-conserving pseudopotentials without spin-orbit coupling. When the reference crystal is chosen to be the virtual-crystal average of the two bulk constituents, the absolute error in the quadratic-response potential for Gamma(15) valence electrons is about 2 meV for GaAs/AlAs and 5 meV for InGaAs/InP. Low-order multipole expansions of the electron density and potential response are shown to be accurate throughout a small neighborhood of each reciprocal lattice vector, thus providing a further simplification that is confirmed to be valid for slowly varying envelope functions. Although the linear response is about an order of magnitude larger than the quadratic response, the quadratic terms are important both quantitatively (if an accuracy of better than a few tens of meV is desired) and qualitatively (due to their different symmetry and long-range dipole effects).Comment: 16 pages, 20 figures; v2: new section on limitations of theor

Fermi Coordinates for Weak Gravitational Fields

A Reference is corrected. (We derive the Fermi coordinate system of an observer in arbitrary motion in an arbitrary weak gravitational field valid to all orders in the geodesic distance from the worldline of the observer. In flat space-time this leads to a generalization of Rindler space for arbitrary acceleration and rotation. The general approach is applied to the special case of an observer resting with respect to the weak gravitational field of a static mass distribution. This allows to make the correspondence between general relativity and Newtonian gravity more precise.)Comment: 7 Pages, Preprint KONS-RGKU-94-04, LaTe

Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells

We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for 8 or more silicon atoms per unit cell

Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles

Ab initio phonon calculations for the nonpolar reference structures of the (001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The unstable polar modes in the tetragonal (001) and (110) structures are confined in either the Ti- or the Zr-centered layers and display two-mode behavior, while in the cubic (111) case one-mode behavior is observed. Instabilities with pure oxygen character are observed in all three structures. The implications for the ferroelectric behavior and related properties are discussed.Comment: 12 pages, 2 figures, 7 tables, submitted to PR

A doença coronária : avaliação de meios diagnósticos: eletrocardiograma, vectogardiograma, cateterismo cardíaco

Dissertaçao (mestrado) -Universidade Federal do ParanáSem resumo

Order-N Density-Matrix Electronic-Structure Method for General Potentials

A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a representation of the density matrix based on ``travelling basis orbitals''. The method is applied to several one-dimensional examples, including the free electron gas, the ``Morse'' bound-state potential, a discontinuous potential that mimics an interface, and an oscillatory potential that mimics a semiconductor. The method is found to contain Friedel oscillations, quantization of charge in bound states, and band gap formation. Quantitatively accurate agreement with exact results is found in most cases. Possible advantages with regard to treating electron-electron interactions and arbitrary boundary conditions are discussed.Comment: 13 pages, REVTEX, 7 postscript figures (not quite perfect

Comparison Criteria for Argumentation Semantics

Argumentation reasoning is a way for agents to evaluate a situation. Given a framework made of conflicting arguments, a semantics allows to evaluate the acceptability of the arguments. It may happen that the semantics associated to the framework has to be changed. In order to perform the most suitable change, the current and a potential new semantics have to be compared. Notions of difference measures between semantics have already been proposed, and application cases where they have to be minimized when a change of semantics has to be performed, have been highlighted. This paper develops these notions, it proposes an additional kind of difference measure, and shows application cases where measures may have to be maximized, and combined

High-order density-matrix perturbation theory

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward.Comment: 4 page

Density-Polarization Functional Theory of the response of a periodic insulating solid to an electric field.

The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of the periodic density change~: it depends also on the change in the macroscopic {\em polarization}. Moreover, the dependence of the exchange-correlation energy on polarization induces an exchange-correlation electric field. These effects are exhibited for a model semiconductor. We also show that the scissor-operator technique is an approximate way of bypassing this polarization dependence.Comment: 11 pages, 1 Fig