1,447 research outputs found
Exact exchange-correlation potential of a ionic Hubbard model with a free surface
We use Lanczos exact diagonalization to compute the exact
exchange-correlation (xc) potential of a Hubbard chain with large binding
energy ("the bulk") followed by a chain with zero binding energy ("the
vacuum"). Several results of density functional theory in the continuum
(sometimes controversial) are verified in the lattice. In particular we show
explicitly that the fundamental gap is given by the gap in the Kohn-Sham
spectrum plus a contribution due to the jump of the xc-potential when a
particle is added. The presence of a staggered potential and a nearest-neighbor
interaction V allows to simulate a ionic solid. We show that in the ionic
regime in the small hopping amplitude limit the xc-contribution to the gap
equals V, while in the Mott regime it is determined by the Hubbard U
interaction. In addition we show that correlations generates a new potential
barrier at the surface
Testing density-functional approximations on a lattice and the applicability of the related Hohenberg-Kohn-like theorem
We present a metric-space approach to quantify the performance of approximations in lattice density-functional theory for interacting many-body systems and to explore the regimes where the Hohenberg-Kohn-type theorem on fermionic lattices is applicable. This theorem demonstrates the existence of one-to-one mappings between particle densities, wave functions and external potentials. We then focus on these quantities, and quantify how far apart in metric space the approximated and exact ones are. We apply our method to the one-dimensional Hubbard model for different types of external potentials, and assess the regimes where it is applicable to one of the most used approximations in density-functional theory, the local density approximation (LDA). We find that the potential distance may have a very different behaviour from the density and wave function distances, in some cases even providing the wrong assessments of the LDA performance trends. We attribute this to the systems reaching behaviours which are borderline for the applicability of the one-to-one correspondence between density and external potential. On the contrary the wave function and density distances behave similarly and are always sensitive to system variations. Our metric-based method correctly predicts the regimes where the LDA performs fairly well and the regimes where it fails. This suggests that our method could be a practical tool for testing the efficiency of density-functional approximations
The interface between silicon and a high-k oxide
The ability to follow Moore's Law has been the basis of the tremendous
success of the semiconductor industry in the past decades. To date, the
greatest challenge for device scaling is the required replacement of silicon
dioxide-based gate oxides by high-k oxides in transistors. Around 2010 high-k
oxides are required to have an atomically defined interface with silicon
without any interfacial SiO2 layer. The first clean interface between silicon
and a high-K oxide has been demonstrated by McKee et al. Nevertheless, the
interfacial structure is still under debate. Here we report on first-principles
calculations of the formation of the interface between silicon and SrTiO3 and
its atomic structure. Based on insights into how the chemical environment
affects the interface, a way to engineer seemingly intangible electrical
properties to meet technological requirements is outlined. The interface
structure and its chemistry provide guidance for the selection process of other
high-k gate oxides and for controlling their growth. Our study also shows that
atomic control of the interfacial structure can dramatically improve the
electronic properties of the interface. The interface presented here serves as
a model for a variety of other interfaces between high-k oxides and silicon.Comment: 10 pages, 2 figures (one color
Dynamic screening of a localized hole during photoemission from a metal cluster
Recent advances in attosecond spectroscopy techniques have fueled the
interest in the theoretical description of electronic processes taking place in
the subfemtosecond time scale. Here we study the coupled dynamic screening of a
localized hole and a photoelectron emitted from a metal cluster using a
semi-classical model. Electron density dynamics in the cluster is calculated
with Time-Dependent Density Functional Theory and the motion of the
photoemitted electron is described classically. We show that the dynamic
screening of the hole by the cluster electrons affects the motion of the
photoemitted electron. At the very beginning of its trajectory, the
photoemitted electron interacts with the cluster electrons that pile up to
screen the hole. Within our model, this gives rise to a significant reduction
of the energy lost by the photoelectron. Thus, this is a velocity dependent
effect that should be accounted for when calculating the average losses
suffered by photoemitted electrons in metals.Comment: 15 pages, 5 figure
Tracing magnetism and pairing in FeTe-based systems
In order to examine the interplay between magnetism and superconductivity, we
monitor the non- superconducting chalcogenide FeTe and follow its transitions
under insertion of oxygen, doping with Se and vacancies of Fe using
spin-polarized band structure methods (LSDA with GGA) starting from the
collinear and bicollinear magnetic arrangements. We use a supercell of Fe8Te8
as our starting point so that it can capture local changes in magnetic moments.
The calculated values of magnetic moments agree well with available
experimental data while oxygen insertions lead to significant changes in the
bicollinear or collinear magnetic moments. The total energies of these systems
indicate that the collinear-derived structure is the more favorable one prior
to a possible superconducting transition. Using a 8-site Betts-cluster-based
lattice and the Hubbard model, we show why this structure favors electron or
hole pairing and provides clues to a common understanding of charge and spin
pairing in the cuprates, pnictides and chalcogenides
Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet
Many interesting problems in physics, chemistry, and computer science are
equivalent to problems of interacting spins. However, most of these problems
require computational resources that are out of reach by classical computers. A
promising solution to overcome this challenge is to exploit the laws of quantum
mechanics to perform simulation. Several "analog" quantum simulations of
interacting spin systems have been realized experimentally. However, relying on
adiabatic techniques, these simulations are limited to preparing ground states
only. Here we report the first experimental results on a "digital" quantum
simulation on thermal states; we simulated a three-spin frustrated magnet, a
building block of spin ice, with an NMR quantum information processor, and we
are able to explore the phase diagram of the system at any simulated
temperature and external field. These results serve as a guide for identifying
the challenges for performing quantum simulation on physical systems at finite
temperatures, and pave the way towards large scale experimental simulations of
open quantum systems in condensed matter physics and chemistry.Comment: 7 pages for the main text plus 6 pages for the supplementary
material
Bose-Einstein Condensation of Excitons in Bilayer Electron Systems
An ordered state of electrons in solids in which excitons condense was
proposed many years ago as a theoretical possibility but has, until recently,
never been observed. We review recent studies of semiconductor bilayer systems
that provide clear evidence for this phenomenon and explain why exciton
condensation in the quantum Hall regime, where these experiments were
performed, is as likely to occur in electron-electron bilayers as in
electron-hole bilayers. In current quantum Hall exciton condensates, disorder
induces mobile vortices that flow in response to a supercurrent and limit the
extremely large bilayer counterflow conductivity.Comment: 19 pages including 4 figure
Proximity of Iron Pnictide Superconductors to a Quantum Tricritical Point
We determine the nature of the magnetic quantum critical point in the doped
LaFeAsO using a set of constrained density functional calculations that provide
ab initio coefficients for a Landau order parameter analysis. The system turns
out to be remarkably close to a quantum tricritical point, where the nature of
the phase transition changes from first to second order. We compare with the
effective field theory and discuss the experimental consequences.Comment: 4 pages, 4 figure
A physical organogel electrolyte: Characterized by in situ thermo-irreversible gelation and single-ion-predominent conduction
Electrolytes are characterized by their ionic conductivity (??i). It is desirable that overall ??i results from the dominant contribution of the ions of interest (e.g. Li+ in lithium ion batteries or LIB). However, high values of cationic transference number (t+) achieved by solid or gel electrolytes have resulted in low ??i leading to inferior cell performances. Here we present an organogel polymer electrolyte characterized by a high liquid-electrolyte- level ??i (???101 mS cm-1) with high t+ of Li+ (>0.8) for LIB. A conventional liquid electrolyte in presence of a cyano resin was physically and irreversibly gelated at 60 ??C without any initiators and crosslinkers, showing the behavior of lower critical solution temperature. During gelation, ??i of the electrolyte followed a typical Arrhenius-type temperature dependency, even if its viscosity increased dramatically with temperature. Based on the Li + -driven ion conduction, LIB using the organogel electrolyte delivered significantly enhanced cyclability and thermal stability.open5
- …