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Register a new userKinetic theory of quantum transport at the nanoscale
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We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a reduced density operator and represents a generalization of the well-known Boltzmann kinetic equation. The system, subject to an external electromotive force, is described using periodic boundary conditions. We demonstrate the feasibility of the approach by applying it to a double-barrier resonant tunneling structure.
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In this work we build a theoretical framework for the transport of information in quantum systems. This is a framework aimed at describing how out of equilibrium open quantum systems move information around their state space, using an approach inspired by transport theories. The main goal is to build new mathematical tools, together with physical intuition, to improve our understanding of non-equilibrium phenomena in quantum systems. In particular, we are aiming at unraveling the interplay between dynamical properties and information-theoretic features. The main rationale here is to have a framework that can imitate, and potentially replicate, the decades-long history of success of transport theories in modeling non-equilibrium phenomena.
Modern polarization theory yields surface bound charge associated with spontaneous polarization of bulk. However, understanding polarization in nano systems also requires a proper treatment of charge transfer between surface dangling bonds. Here, we develop a real-space approach for total polarization and apply it to wurtzite semiconductors and BaTiO3 perovskite. First-principles calculations utilizing this approach not only yield spontaneous bulk polarization in agreement with Berry phase calculations, but also uncover phenomena specific to nano systems. As an example, we show surface passivation leads to a complete quenching of the piezoelectric effect, which reemerges only at larger length scale and/or spontaneous polarization.
Control of materials through custom design of ionic distributions represents a powerful new approach to develop future technologies ranging from spintronic logic and memory devices to energy storage. Perovskites have shown particular promise for ionic devices due to their high ion mobility and sensitivity to chemical stoichiometry. In this work, we demonstrate a solid-state approach to control of ionic distributions in (La,Sr)CoO$_{3}$ thin films. Depositing a Gd capping layer on the perovskite film, oxygen is controllably extracted from the structure, up-to 0.5 O/u.c. throughout the entire 36 nm thickness. Commensurate with the oxygen extraction, the Co valence state and saturation magnetization show a smooth continuous variation. In contrast, magnetoresistance measurements show no-change in the magnetic anisotropy and a rapid increase in the resistivity over the same range of oxygen stoichiometry. These results suggest significant phase separation, with metallic ferromagnetic regions and oxygen-deficient, insulating, non-ferromagnetic regions, forming percolated networks. Indeed, X-ray diffraction identifies oxygen-vacancy ordering, including transformation to a brownmillerite crystal structure. The unexpected transformation to the brownmillerite phase at ambient temperature is further confirmed by high-resolution scanning transmission electron microscopy which shows significant structural - and correspondingly chemical - phase separation. This work demonstrates room-temperature ionic control of magnetism, electrical resistivity, and crystalline structure in a 36 nm thick film, presenting new opportunities for ionic devices that leverage multiple material functionalities.
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined at the atomic scale. We show that, while this difficulty would also affect classical simulations, thermal conductivity is indeed insensitive to such ill-definedness by virtue of a sort of gauge invariance resulting from energy extensivity and conservation. Based on these findings, we derive an expression for the adiabatic energy flux from density-functional theory, which allows heat transport to be simulated using ab-initio equilibrium molecular dynamics. Our methodology is demonstrated by comparing its predictions with those of classical equilibrium and ab-initio non-equilibrium (Muller-Plathe) simulations for a liquid-Argon model, and finally applied to heavy water at ambient conditions.
In this letter we propose a model that demonstrates the effect of free surface on the lattice resistance experienced by a moving dislocation in nanodimensional systems. This effect manifests in an enhanced velocity of dislocation due to the proximity of the dislocation line to the surface. To verify this finding, molecular dynamics simulations for an edge dislocation in bcc molybdenum are performed and the results are found to be in agreement with the numerical implementations of this model. The reduction in this effect at higher stresses and temperatures, as revealed by the simulations, confirms the role of lattice resistance behind the observed change in the dislocation velocity.
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