Anharmonic stabilization of ferrielectricity in CuInP2Se6

Nikhil Sivadas; Peter Doak; P. Ganesh

doi:10.1103/PhysRevResearch.4.013094

Anharmonic stabilization of ferrielectricity in CuInP2Se6

Nikhil Sivadas, Peter Doak, P. Ganesh

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Abstract

Using first-principles calculations and group-theory-based models, we study the stabilization of ferrielectricity (FiE) in CuInP2Se6. We find that the FiE ground state is stabilized by a large anharmonic coupling between the polar mode and a fully symmetric Raman-active mode. Our results open possibilities for controlling the single-step switching barrier for polarization by tuning the Raman-active mode. We discuss the implications of our findings in the context of designing next-generation optoelectronic devices that can overcome the voltage-time dilemma.

Original language	English
Article number	013094
Journal	Physical Review Research
Volume	4
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevResearch.4.013094
State	Published - Mar 1 2022

Funding

This research was conducted at the Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility and used resources of the Compute and Data Environment for Science (CADES) at ORNL. Computations also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231. We thank Petro Maksymovych for discussions. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. P.G. and N.S. designed the project. N.S. performed all the calculations and analysis. N.S. also produced the first draft of the manuscript which was rewritten subsequently by all authors. P.G. oversaw the entire project.

Funders	Funder number
U.S. Department of Energy
Lawrence Berkeley National Laboratory	DE-AC05-00OR22725, DE-AC02-05CH11231

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10.1103/PhysRevResearch.4.013094

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abstract = "Using first-principles calculations and group-theory-based models, we study the stabilization of ferrielectricity (FiE) in CuInP2Se6. We find that the FiE ground state is stabilized by a large anharmonic coupling between the polar mode and a fully symmetric Raman-active mode. Our results open possibilities for controlling the single-step switching barrier for polarization by tuning the Raman-active mode. We discuss the implications of our findings in the context of designing next-generation optoelectronic devices that can overcome the voltage-time dilemma.",

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AB - Using first-principles calculations and group-theory-based models, we study the stabilization of ferrielectricity (FiE) in CuInP2Se6. We find that the FiE ground state is stabilized by a large anharmonic coupling between the polar mode and a fully symmetric Raman-active mode. Our results open possibilities for controlling the single-step switching barrier for polarization by tuning the Raman-active mode. We discuss the implications of our findings in the context of designing next-generation optoelectronic devices that can overcome the voltage-time dilemma.

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Anharmonic stabilization of ferrielectricity in CuInP2Se6

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