3,264 research outputs found

### Transport in nanoscale systems: the microcanonical versus grand-canonical picture

We analyse a picture of transport in which two large but finite charged
electrodes discharge across a nanoscale junction. We identify a functional
whose minimisation, within the space of all bound many-body wavefunctions,
defines an instantaneous steady state. We also discuss factors that favour the
onset of steady-state conduction in such systems, make a connection with the
notion of entropy, and suggest a novel source of steady-state noise. Finally,
we prove that the true many-body total current in this closed system is given
exactly by the one-electron total current, obtained from time-dependent
density-functional theory.Comment: 6 pages, 1 figur

### Are current-induced forces conservative?

The expression for the force on an ion in the presence of current can be
derived from first principles without any assumption about its conservative
character. However, energy functionals have been constructed that indicate that
this force can be written as the derivative of a potential function. On the
other hand, there exist compelling specific arguments that strongly suggest the
contrary. We propose physical mechanisms that invalidate such arguments and
demonstrate their existence with first-principles calculations. While our
results do not constitute a formal resolution to the fundamental question of
whether current-induced forces are conservative, they represent a substantial
step forward in this direction.Comment: 4 pages, 4 Figures, submitted to PR

### Magneto-mechanical interplay in spin-polarized point contacts

We investigate the interplay between magnetic and structural dynamics in
ferromagnetic atomic point contacts. In particular, we look at the effect of
the atomic relaxation on the energy barrier for magnetic domain wall migration
and, reversely, at the effect of the magnetic state on the mechanical forces
and structural relaxation. We observe changes of the barrier height due to the
atomic relaxation up to 200%, suggesting a very strong coupling between the
structural and the magnetic degrees of freedom. The reverse interplay is weak,
i.e. the magnetic state has little effect on the structural relaxation at
equilibrium or under non-equilibrium, current-carrying conditions.Comment: 5 pages, 4 figure

### Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics

Modelling Joule heating is a difficult problem because of the need to introduce correct correlations between the motions of the ions and the electrons. In this paper we analyse three different models of current induced heating (a purely classical model, a fully quantum model and a hybrid model in which the electrons are treated quantum mechanically and the atoms are treated classically). We find that all three models allow for both heating and cooling processes in the presence of a current, and furthermore the purely classical and purely quantum models show remarkable agreement in the limit of high biases. However, the hybrid model in the Ehrenfest approximation tends to suppress heating. Analysis of the equations of motion reveals that this is a consequence of two things: the electrons are being treated as a continuous fluid and the atoms cannot undergo quantum fluctuations. A means for correcting this is suggested

### Single-particle and Interaction Effects on the Cohesion and Transport and Magnetic Properties of Metal Nanowires at Finite Voltages

The single-particle and interaction effects on the cohesion, electronic
transport, and some magnetic properties of metallic nanocylinders have been
studied at finite voltages by using a generalized mean-field electron model.
The electron-electron interactions are treated in the self-consistent Hartree
approximation. Our results show the single-particle effect is dominant in the
cohesive force, while the nonzero magnetoconductance and magnetotension
coefficients are attributed to the interaction effect. Both single-particle and
interaction effects are important to the differential conductance and magnetic
susceptibility.Comment: 5 pages, 6 figure

### On the density-potential mapping in time-dependent density functional theory

The key questions of uniqueness and existence in time-dependent density
functional theory are usually formulated only for potentials and densities that
are analytic in time. Simple examples, standard in quantum mechanics, lead
however to non-analyticities. We reformulate these questions in terms of a
non-linear Schr\"odinger equation with a potential that depends non-locally on
the wavefunction.Comment: 8 pages, 2 figure

### Automatic Generation of Matrix Element Derivatives for Tight Binding Models

Tight binding (TB) models are one approach to the quantum mechanical many
particle problem. An important role in TB models is played by hopping and
overlap matrix elements between the orbitals on two atoms, which of course
depend on the relative positions of the atoms involved. This dependence can be
expressed with the help of Slater-Koster parameters, which are usually taken
from tables. Recently, a way to generate these tables automatically was
published. If TB approaches are applied to simulations of the dynamics of a
system, also derivatives of matrix elements can appear. In this work we give
general expressions for first and second derivatives of such matrix elements.
Implemented in a computer program they obviate the need to type all the
required derivatives of all occuring matrix elements by hand.Comment: 11 pages, 2 figure

### Hartree-Fock theory of a current-carrying electron gas

State-of-the-art simulation tools for nonequilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterized by two different electrochemical potentials, while for the description of electronic exchange and correlation, the local density approximation (LDA) to density functional theory is generally used. However, this involves an inconsistency because the LDA is based on the homogeneous electron gas in equilibrium, while the system is not in equilibrium and may be far from it. In this paper, we analyze this inconsistency by studying the interplay between nonequilibrium occupancies obtained from a maximum entropy approach and the Hartree-Fock exchange energy, single-particle spectrum and exchange hole, for the case of a two-dimensional homogeneous electron gas. The current dependence of the local exchange potential is also discussed. It is found that the single-particle spectrum and exchange hole have a significant dependence on the current, which has not been taken into account in practical calculations since it is not captured by the commonly used functionals. The exchange energy and the local exchange potential, however, are shown to change very little with respect to their equilibrium counterparts. The weak dependence of these quantities on the current is explained in terms of the symmetries of the exchange hole

### A Theoretical Study on Spin-Dependent Transport of "Ferromagnet/Carbon Nanotube Encapsulating Magnetic Atoms/Ferromagnet" Junctions with 4-Valued Conductances

As a novel function of ferromagnet (FM)/spacer/FM junctions, we theoretically
investigate multiple-valued (or multi-level) cell property, which is in
principle realized by sensing conductances of four states recorded with
magnetization configurations of two FMs; (up,up), (up,down), (down,up),
(down,down). In order to sense all the states, 4-valued conductances
corresponding to the respective states are necessary. We previously proposed
that 4-valued conductances are obtained in FM1/spin-polarized spacer (SPS)/FM2
junctions, where FM1 and FM2 have different spin polarizations, and the spacer
depends on spin [J. Phys.: Condens. Matter 15, 8797 (2003)]. In this paper, an
ideal SPS is considered as a single-wall armchair carbon nanotube encapsulating
magnetic atoms, where the nanotube shows on-resonance or off-resonance at the
Fermi level according to its length. The magnitude of the obtained 4-valued
conductances has an opposite order between the on-resonant nanotube and the
off-resonant one, and this property can be understood by considering electronic
states of the nanotube. Also, the magnetoresistance ratio between (up,up) and
(down,down) can be larger than the conventional one between parallel and
anti-parallel configurations.Comment: 10 pages, 4 figures, accepted for publication in J. Phys.: Condens.
Matte

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