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

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

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

Getting to know you: Accuracy and error in judgments of character

Character judgments play an important role in our everyday lives. However, decades of empirical research on trait attribution suggest that the cognitive processes that generate these judgments are prone to a number of biases and cognitive distortions. This gives rise to a skeptical worry about the epistemic foundations of everyday characterological beliefs that has deeply disturbing and alienating consequences. In this paper, I argue that this skeptical worry is misplaced: under the appropriate informational conditions, our everyday character-trait judgments are in fact quite trustworthy. I then propose a mindreading-based model of the socio-cognitive processes underlying trait attribution that explains both why these judgments are initially unreliable, and how they eventually become more accurate

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

Efficient simulations with electronic open boundaries

We present a reformulation of the Hairy Probe method for introducing electronic open boundaries that is appropriate for steady state calculations involving non-orthogonal atomic basis sets. As a check on the correctness of the method we investigate a perfect atomic wire of Cu atoms, and a perfect non-orthogonal chain of H atoms. For both atom chains we find that the conductance has a value of exactly one quantum unit, and that this is rather insensitive to the strength of coupling of the probes to the system, provided values of the coupling are of the same order as the mean inter-level spacing of the system without probes. For the Cu atom chain we find in addition that away from the regions with probes attached, the potential in the wire is uniform, while within them it follows a predicted exponential variation with position. We then apply the method to an initial investigation of the suitability of graphene as a contact material for molecular electronics. We perform calculations on a carbon nanoribbon to determine the correct coupling strength of the probes to the graphene, and obtain a conductance of about two quantum units corresponding to two bands crossing the Fermi surface. We then compute the current through a benzene molecule attached to two graphene contacts and find only a very weak current because of the disruption of the π-conjugation by the covalent bond between the benzene and the graphene. In all cases we find that very strong or weak probe couplings suppress the current