Defect Physics at the Atomic Scale

Presentations

• Advancing Ultra-Pure TMDs Through Atomic-Scale Defect Characterization and Control

  Invited-In-person · Invited

  March 19, 2026, 8:00 AM – March 19, 2026, 8:36 AM

  Publication: M. Holbrook et. al., Nano Letters 25, 13795 (2025).
  N. Olsen,* S. Yoon,* M. Holbrook,* et. al., Nano Letters 25, 15198-15205 (2025). (*equal contribution)
  K. Xu,* M. Holbrook,* et. al., ACS Nano 17, 24743-24752 (2023). (*equal contribution)
  T. Handa, M. Holbrook, et. al., Science Advances 10, eadj4060 (2024).
  
  

  Presenters

  • Madisen Holbrook

    • Columbia University

  Authors

  • Madisen Holbrook

    • Columbia University

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• Generalized first-principles finite-size correction schemes for strongly and weakly localized point defects

  Oral-In-person

  March 19, 2026, 8:36 AM – March 19, 2026, 8:48 AM

  Presenters

  • Sebastian Reyes-Lillo

    • Andres Bello University

  Authors

  • Abdul Reyes

  • Sebastian Reyes-Lillo

    • Andres Bello University

  • Eduardo Menéndez-Proupin

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• Investigating the impact of mixed surface terminal groups and defect formation on the magnetic and electronic properties of Ti₂C MXene using the xTB Hamiltonian of the DFTB method

  Oral-In-person

  March 19, 2026, 8:48 AM – March 19, 2026, 9:00 AM

  Publication: T. Sakhraoui and F. Karlický, "Electronic and magnetic properties of ordered double transition metal MXenes: Ti2MC2T2 (M = Cr, Mo, and W and T = F, O, OH and Cl)", Accepted in ACS Omega (2025)
  
  T. Sakhraoui and F. Karlický, "Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method", Physical Chemistry Chemical Physics 26 (2024) 12862. https://doi.org/10.1039/D3CP05665A.
  
  T. Sakhraoui and F. Karlický, "Electronic Nature Transition and Magnetism Creation in Vacancy-Defected Ti2CO2 MXene under Biaxial Strain: A DFTB + U Study", ACS Omega 7 (2022) 42221. https://doi.org/10.1021/acsomega.2c05037.

  Presenters

  • Taoufik Sakhraoui

    • University of Ostrava

  Authors

  • Taoufik Sakhraoui

    • University of Ostrava

  • František Karlický

    • University of Ostrava

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• Simulating and Understanding Point Defects using Density Functional Theory and Graph Neural Networks

  Invited-In-person · Invited

  March 19, 2026, 9:00 AM – March 19, 2026, 9:36 AM

  Publication: [1] M.H. Rahman et al., J. Phys. Mater. 8 022001 (2025).
  [2] A. Mannodi-Kanakkithodi et al., Patterns. 3, 3, 100450 (2022).
  [3] M.H. Rahman et al., APL Machine Learning. 2, 016122 (2024).

  Presenters

  • Arun Kumar Mannodi Kanakkithodi

    • Purdue University

  Authors

  • Arun Kumar Mannodi Kanakkithodi

    • Purdue University

  • Md Habibur Rahman

    • Purdue University School of Materials Engineering

  • Maitreyo Biswas

  • Rushik Desai

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• Atomic Manipulation of Single Erbium on GaAs(110): From Adatom Motion to Creation and Control of Bistable Substitutions

  Oral-In-person

  March 19, 2026, 9:36 AM – March 19, 2026, 9:48 AM

  Publication: Poché et al. Atomic Manipulation of Single Erbium on GaAs(110). Manuscript in Progress.

  Presenters

  • Steven Poché

    • The Ohio State University

  Authors

  • Steven Poché

    • The Ohio State University

  • Hari Paudyal

    • University of Iowa

  • Anne Benjamin

  • Joseph Sink

    • University of Iowa

  • Michael Flatté

    • University of Iowa

  • Jay Gupta

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• Atom-by-atom engineering of impurity energy levels on a semiconductor surface

  Oral-In-person

  March 19, 2026, 9:48 AM – March 19, 2026, 10:00 AM

  Presenters

  • Keenan Smith

    • University of Wisconsin - Madison

  Authors

  • Keenan Smith

    • University of Wisconsin - Madison

  • Erik Perez

    • University of Wisconsin - Madison

  • Zachary Krebs

    • Princeton University

  • Yuan Ping

    • University of Wisconsin - Madison

  • Victor Brar

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• Origin of Image Flickering in Scanning Probe Microscopy on B-Doped Si(111) 7×7 Surfaces

  Oral-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:12 AM

  Publication: [1] D. Fan, Y. Sakai, J. R. Chelikowsky, D. Meuer, A. J. Weymouth, and F. J. Giessibl, Physical Review Research 7, L012046 (2025).

  Presenters

  • Dingxin Fan

    • Princeton University

  Authors

  • Dingxin Fan

    • Princeton University

  • Yuki Sakai

    • University of Texas at Austin

  • James Chelikowsky

    • University of Texas at Austin

  • Daniel Meuer

  • Alfred Weymouth

  • Franz Giessibl

    • University of Regensburg

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• Real space simulation for high-resolution atomic force microscopy of defects in monolayer h-BN

  Oral-In-person

  March 19, 2026, 10:12 AM – March 19, 2026, 10:24 AM

  Publication: Zhao Tang, Dingxin Fan, and James R. Chelikowsky, Real space simulation for state-resolved high-resolution atomic force microscopy of defects in monolayer h-BN, Physical Review Materials 9, 086201 (2025).

  Presenters

  • Zhao Tang

    • The University of Texas at Austin

  Authors

  • Zhao Tang

    • The University of Texas at Austin

  • Dingxin Fan

    • Princeton University

  • James Chelikowsky

    • University of Texas at Austin

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