Cyclic ferroelectric switching and quantized charge transport in CuInP2 S6

Daniel Seleznev, Sobhit Singh, John Bonini, Karin M. Rabe, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The van der Waals layered ferroelectric CuInP2S6 has been found to exhibit a variety of intriguing properties arising from the fact that the Cu ions are unusually mobile in this system. While the polarization switching mechanism is usually understood to arise from Cu ion motion within the monolayers, a second switching path involving Cu motion across the van der Waals gaps has been suggested. In this work, we perform zero-temperature first-principles calculations on such switching paths, focusing on two types that preserve the periodicity of the primitive unit cell: "cooperative"paths preserving the system's glide mirror symmetry, and "sequential"paths in which the two Cu ions in the unit cell move independently of each other. We find that CuInP2S6 features a rich and varied energy landscape, and that sequential paths are clearly favored energetically both for cross-gap and through-layer paths. Importantly, these segments can be assembled to comprise a globally insulating cycle with the out-of-plane polarization evolving by a quantum as the Cu ions shift to neighboring layers. In this sense, we argue that CuInP2S6 embodies the physics of a quantized adiabatic charge pump.

Original languageEnglish (US)
Article numberL180101
JournalPhysical Review B
Volume108
Issue number18
DOIs
StatePublished - Nov 1 2023
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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