Topological quantisation and gauge invariance of charge transport in liquid insulators
arXiv:1902.07256 · doi:10.1038/s41567-019-0562-0
Abstract
According to the Green-Kubo theory of linear response, the conductivity of an electronically gapped liquid can be expressed in terms of the time correlations of the adiabatic charge flux, which is determined by the atomic velocities and Born effective charges. We show that topological quantisation of adiabatic charge transport and gauge invariance of transport coefficients allow one to rigorously express the electrical conductivity of an insulating fluid in terms of integer-valued, scalar, and time-independent atomic oxidation numbers, instead of real-valued, tensor, and time-dependent Born charges.
arXiv comment7 pages, 4 figures
References in corpus (12)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Phonons and related properties of extended systems from density-functional perturbation theory
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Optimization Algorithm for the Generation of ONCV Pseudopotentials
- The Quantum-Mechanical Position Operator in Extended Systems
- Microscopic theory and quantum simulation of atomic heat transport
- Noisy pulses enhance temporal resolution in pump-probe spectroscopy
- Accurate thermal conductivities from optimally short molecular dynamics simulations
- Rigorous definition of oxidation states of ions in solids
- Modeling lithium-ion solid-state electrolytes with a pinball model
- Gauge invariance of thermal transport coefficients
- Heat transport in insulators from ab initio Green-Kubo theory
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