Journal
PHYSICAL REVIEW B
Volume 100, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.085102
Keywords
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Funding
- U.S. ONR [N00014-17-1-2574]
- Molecular Foundry at Lawrence Berkeley National Laboratory - Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]
- U.S. Department of Energy [DE-FG02-07ER46431]
- U.S. Department of Energy (DOE) [DE-FG02-07ER46431] Funding Source: U.S. Department of Energy (DOE)
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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. 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.
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