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 quantization 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.

Topological quantization and gauge invariance of charge transport in liquid insulators / Grasselli, F., Baroni, S.. - In: NATURE PHYSICS. - ISSN 1745-2473. - 15:9(2019), pp. 967-972. [10.1038/s41567-019-0562-0]

Topological quantization and gauge invariance of charge transport in liquid insulators

Grasselli Federico;Baroni Stefano
2019

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 quantization 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.
2019
no
Inglese
15
9
967
972
reserved
info:eu-repo/semantics/article
Contributo su RIVISTA::Articolo su rivista
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Topological quantization and gauge invariance of charge transport in liquid insulators / Grasselli, F., Baroni, S.. - In: NATURE PHYSICS. - ISSN 1745-2473. - 15:9(2019), pp. 967-972. [10.1038/s41567-019-0562-0]
Grasselli, Federico; Baroni, Stefano
2
   MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design
   MaX
   European Commission
   Horizon 2020 Framework Programme
   824143
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1346206
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