Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations
Abstract
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 electronicmore »
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- 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)
- OSTI Identifier:
- 1437792
- Alternate Identifier(s):
- OSTI ID: 1430870
- Report Number(s):
- BNL-203421-2018-JAAM
Journal ID: ISSN 1367-2630
- Grant/Contract Number:
- FG02-09ER46577; SC0001299; SC0012704; AC02-98CH10886
- Resource Type:
- Published Article
- Journal Name:
- New Journal of Physics
- Additional Journal Information:
- Journal Name: New Journal of Physics Journal Volume: 20 Journal Issue: 2; Journal ID: ISSN 1367-2630
- Publisher:
- IOP Publishing
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Li, Mingda, Tsurimaki, Yoichiro, Meng, Qingping, Andrejevic, Nina, Zhu, Yimei, Mahan, Gerald D., and Chen, Gang. Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations. United Kingdom: N. p., 2018.
Web. doi:10.1088/1367-2630/aaa383.
Li, Mingda, Tsurimaki, Yoichiro, Meng, Qingping, Andrejevic, Nina, Zhu, Yimei, Mahan, Gerald D., & Chen, Gang. Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations. United Kingdom. https://doi.org/10.1088/1367-2630/aaa383
Li, Mingda, Tsurimaki, Yoichiro, Meng, Qingping, Andrejevic, Nina, Zhu, Yimei, Mahan, Gerald D., and Chen, Gang. Thu .
"Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations". United Kingdom. https://doi.org/10.1088/1367-2630/aaa383.
@article{osti_1437792,
title = {Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations},
author = {Li, Mingda and Tsurimaki, Yoichiro and Meng, Qingping and Andrejevic, Nina and Zhu, Yimei and Mahan, Gerald D. and Chen, Gang},
abstractNote = {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.},
doi = {10.1088/1367-2630/aaa383},
journal = {New Journal of Physics},
number = 2,
volume = 20,
place = {United Kingdom},
year = {Thu Feb 01 00:00:00 EST 2018},
month = {Thu Feb 01 00:00:00 EST 2018}
}
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https://doi.org/10.1088/1367-2630/aaa383
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Cited by: 12 works
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