Exploring interlayer coupling in the twisted bilayer PtTe2

Jeonghwan Ahn; Seoung Hun Kang; Mina Yoon; Jaron T. Krogel

doi:10.1103/PhysRevResearch.6.033177

Exploring interlayer coupling in the twisted bilayer PtTe2

Jeonghwan Ahn
, Seoung Hun Kang
, Mina Yoon
, Jaron T. Krogel

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We have investigated interlayer interactions in the bilayer PtTe2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals-DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21.79° twisted bilayer PtTe2, affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists.

Original language	English
Article number	033177
Journal	Physical Review Research
Volume	6
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevResearch.6.033177
State	Published - Jun 2024

Funding

Work performed by J.A. and J.T.K. (concept, DMC and DFT total energy calculations, data analysis, and manuscript writing) was supported by the DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. The work performed by S.-H.K. and M.Y. (band unfolding calculations, data analysis, and manuscript writing) was supported by the U.S. DOE, Office of Science, National Quantum Information Science Research Centers, Quantum Science Center (S.-H.K.) and U.S. DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division (M.Y.). An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. For this paper, we used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract No. DE-AC02-06CH11357. We also used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract No. DE-AC05-00OR22725, and resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the DOE under Contract No. DE-AC02-05CH11231 using NERSC Award No. BES-ERCAP0028956. This paper has been partially supported by the DOE. ORNL is managed by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 for the U.S. DOE. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this paper, or allow others to do so, for U.S. Government purposes. The U.S. Department of Energy (DOE) will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

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10.1103/PhysRevResearch.6.033177

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title = "Exploring interlayer coupling in the twisted bilayer PtTe2",

abstract = "We have investigated interlayer interactions in the bilayer PtTe2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals-DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21.79° twisted bilayer PtTe2, affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists.",

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N2 - We have investigated interlayer interactions in the bilayer PtTe2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals-DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21.79° twisted bilayer PtTe2, affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists.

AB - We have investigated interlayer interactions in the bilayer PtTe2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals-DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21.79° twisted bilayer PtTe2, affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists.

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Exploring interlayer coupling in the twisted bilayer PtTe2

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