Mechanisms of Spontaneous Current Generation in an Inhomogeneous d-Wave Superconductor

A boundary between two d-wave superconductors or an s-wave and a d-wave superconductor generally breaks time-reversal symmetry and can generate spontaneous currents due to proximity effect. On the other hand, surfaces and interfaces in d-wave superconductors can produce localized current-carrying states by supporting the T-breaking combination of dominant and subdominant order parameters. We investigate spontaneous currents in the presence of both mechanisms and show that at low temperature, counter-intuitively, the subdominant coupling decreases the amplitude of the spontaneous current due to proximity effect. Superscreening of spontaneous currents is demonstrated to be present in any d-d (but not s-d) junction and surface with d+id' order parameter symmetry. We show that this supercreening is the result of contributions from the local magnetic moment of the condensate to the spontaneous current.Comment: 4 pages, 5 figures, RevTe

Combining quantum and classical density functional theory for ion-electron mixtures

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's quantum hypernetted chain approximation, which we derive within a DFT formulation. We also sketch out how to apply the DFT formulation to inhomogeneous electron-ion mixtures, and use this to study the electron distribution at the liquid-solid interface of Al.Comment: to be published in J. Non-Cryst. Solids, LAM 11 special issu

Domain structure of bulk ferromagnetic crystals in applied fields near saturation

We investigate the ground state of a uniaxial ferromagnetic plate with perpendicular easy axis and subject to an applied magnetic field normal to the plate. Our interest is the asymptotic behavior of the energy in macroscopically large samples near the saturation field. We establish the scaling of the critical value of the applied field strength below saturation at which the ground state changes from the uniform to a branched domain magnetization pattern and the leading order scaling behavior of the minimal energy. Furthermore, we derive a reduced sharp-interface energy giving the precise asymptotic behavior of the minimal energy in macroscopically large plates under a physically reasonable assumption of small deviations of the magnetization from the easy axis away from domain walls. On the basis of the reduced energy, and by a formal asymptotic analysis near the transition, we derive the precise asymptotic values of the critical field strength at which non-trivial minimizers (either local or global) emerge. The non-trivial minimal energy scaling is achieved by magnetization patterns consisting of long slender needle-like domains of magnetization opposing the applied fieldComment: 38 pages, 7 figures, submitted to J. Nonlin. Sci

Electron spin relaxation by nuclei in semiconductor quantum dots

We have studied theoretically the electron spin relaxation in semiconductor quantum dots via interaction with nuclear spins. The relaxation is shown to be determined by three processes: (i) -- the precession of the electron spin in the hyperfine field of the frozen fluctuation of the nuclear spins; (ii) -- the precession of the nuclear spins in the hyperfine field of the electron; and (iii) -- the precession of the nuclear spin in the dipole field of its nuclear neighbors. In external magnetic fields the relaxation of electron spins directed along the magnetic field is suppressed. Electron spins directed transverse to the magnetic field relax completely in a time on the order of the precession period of its spin in the field of the frozen fluctuation of the nuclear spins. Comparison with experiment shows that the hyperfine interaction with nuclei may be the dominant mechanism of electron spin relaxation in quantum dots

Diffusion of Pt dimers on Pt(111)

We report the results of a density-functional study of the diffusion of Pt dimers on the (111) surface of Pt. The calculated activation energy of 0.37 eV is in {\em exact} agreement with the recent experiment of Kyuno {\em et al.} \protect{[}Surf. Sci. {\bf 397}, 191 (1998)\protect{]}. Our calculations establish that the dimers are mobile at temperatures of interest for adatom diffusion, and thus contribute to mass transport. They also indicate that the diffusion path for dimers consists of a sequence of one-atom and (concerted) two-atom jumps.Comment: Pour pages postscript formatted, including one figure; submitted to Physical Review B; other papers of interest can be found at url http://www.centrcn.umontreal.ca/~lewi

Towards a Linear-Scaling DFT Technique: The Density Matrix Approach

A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by minimization with respect to the density matrix, subject to the condition that the eigenvalues of the latter lie in the range [0,1]. Linear-scaling behavior is achieved by requiring that the density matrix should vanish when the separation of its arguments exceeds a chosen cutoff. The limitation on the eigenvalue range is imposed by the method of Li, Nunes and Vanderbilt. The scheme is implemented by calculating all terms in the energy on a uniform real-space grid, and minimization is performed using the conjugate-gradient method. Tests on a 512-atom Si system show that the total energy converges rapidly as the range of the density matrix is increased. A discussion of the relation between the present method and other linear-scaling methods is given, and some problems that still require solution are indicated.Comment: REVTeX file, 27 pages with 4 uuencoded postscript figure

Density-functional embedding using a plane-wave basis

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is applied with a plane-wave basis and both local and non-local pseudopotentials. This method divides the electron density of the system into substrate and embedded electron densities, the sum of which is the electron density of the system of interest. Coupling between the substrate and embedded systems is achieved via approximate kinetic energy functionals. Bulk aluminium is examined as a test case for which there is a strong interaction between the substrate and embedded systems. A number of approximations to the kinetic-energy functional, both semi-local and non-local, are investigated. It is found that Kohn-Sham results can be well reproduced using a non-local kinetic energy functional, with the total energy accurate to better than 0.1 eV per atom and good agreement between the electron densities.Comment: 11 pages, 4 figure

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

Froth-like minimizers of a non local free energy functional with competing interactions

We investigate the ground and low energy states of a one dimensional non local free energy functional describing at a mean field level a spin system with both ferromagnetic and antiferromagnetic interactions. In particular, the antiferromagnetic interaction is assumed to have a range much larger than the ferromagnetic one. The competition between these two effects is expected to lead to the spontaneous emergence of a regular alternation of long intervals on which the spin profile is magnetized either up or down, with an oscillation scale intermediate between the range of the ferromagnetic and that of the antiferromagnetic interaction. In this sense, the optimal or quasi-optimal profiles are "froth-like": if seen on the scale of the antiferromagnetic potential they look neutral, but if seen at the microscope they actually consist of big bubbles of two different phases alternating among each other. In this paper we prove the validity of this picture, we compute the oscillation scale of the quasi-optimal profiles and we quantify their distance in norm from a reference periodic profile. The proof consists of two main steps: we first coarse grain the system on a scale intermediate between the range of the ferromagnetic potential and the expected optimal oscillation scale; in this way we reduce the original functional to an effective "sharp interface" one. Next, we study the latter by reflection positivity methods, which require as a key ingredient the exact locality of the short range term. Our proof has the conceptual interest of combining coarse graining with reflection positivity methods, an idea that is presumably useful in much more general contexts than the one studied here.Comment: 38 pages, 2 figure

Comparative study of density functional theories of the exchange-correlation hole and energy in silicon

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal density averaging methods prove to be successful in correcting severe errors in the local density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole, but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor crystal environment, particularly within the Si bond, which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten