Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

doi:10.1088/1367-2630/aaa383

Title: Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

Journal Article · Thu Feb 01 00:00:00 EST 2018 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/aaa383· OSTI ID:1437792

; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Defense Advanced Research Projects Agency (DARPA)

Grant/Contract Number:: FG02-09ER46577; SC0001299; SC0012704; AC02-98CH10886

OSTI ID:: 1437792

Alternate ID(s):: OSTI ID: 1430870

Report Number(s):: BNL-203421-2018-JAAM

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 20 Journal Issue: 2; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 12 works

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