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Title: Upper limit on shift current generation in extended systems

Abstract

Despite a long history of research into nonlinear response theory, there has been no systematic investigation into the maximum amount of nonlinear optical response attainable in solid-state materials. Here in this work, we present an upper bound on the second-order response functions of materials, which controls the shift current response. We show that this bound depends on the band gap, bandwidth, and geometrical properties of the material in question. We find that delocalized systems generally have larger responses than more localized or isolated ones. As a proof of principle, we perform first-principles calculations of the response tensors of a wide variety of materials, finding that the materials in our database do not yet saturate the upper bound. This suggests that new large shift current materials will likely be discovered by future materials research guided by the factors mentioned in this work.

Authors:
ORCiD logo [1];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of Pennsylvania, Philadelphia, PA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); US Department of the Navy, Office of Naval Research (ONR); USDOD
OSTI Identifier:
1581075
Alternate Identifier(s):
OSTI ID: 1546844
Grant/Contract Number:  
[AC02-05CH11231; N00014-17-1-2574; FG02-07ER46431]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
[ Journal Volume: 100; Journal Issue: 8]; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Tan, Liang Z., and Rappe, Andrew M. Upper limit on shift current generation in extended systems. United States: N. p., 2019. Web. doi:10.1103/physrevb.100.085102.
Tan, Liang Z., & Rappe, Andrew M. Upper limit on shift current generation in extended systems. United States. doi:10.1103/physrevb.100.085102.
Tan, Liang Z., and Rappe, Andrew M. Thu . "Upper limit on shift current generation in extended systems". United States. doi:10.1103/physrevb.100.085102.
@article{osti_1581075,
title = {Upper limit on shift current generation in extended systems},
author = {Tan, Liang Z. and Rappe, Andrew M.},
abstractNote = {Despite a long history of research into nonlinear response theory, there has been no systematic investigation into the maximum amount of nonlinear optical response attainable in solid-state materials. Here in this work, we present an upper bound on the second-order response functions of materials, which controls the shift current response. We show that this bound depends on the band gap, bandwidth, and geometrical properties of the material in question. We find that delocalized systems generally have larger responses than more localized or isolated ones. As a proof of principle, we perform first-principles calculations of the response tensors of a wide variety of materials, finding that the materials in our database do not yet saturate the upper bound. This suggests that new large shift current materials will likely be discovered by future materials research guided by the factors mentioned in this work.},
doi = {10.1103/physrevb.100.085102},
journal = {Physical Review B},
number = [8],
volume = [100],
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
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