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  1. Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations

    Article • e-Journal of Surface Science and Nanotechnology, August 2025, Surface Science Society Japan

    Dr. Anh Khoa Augustin Lu

  2. Massive Fluctuations in the Derivatives of Pair Distribution Function Minima and Maxima During the Glass Transition

    Article • Metals, August 2025, MDPI AG

    Dr. Anh Khoa Augustin Lu

  3. Massive Fluctuations of the Derivatives of Pair Distribution Function Minima and Maxima at Glass Transition

    Article • June 2025, MDPI AG

    Dr. Anh Khoa Augustin Lu

  4. Construction of Machine Learning Potentials toward the Exploration of Alloy Cluster Catalysts

    Article • e-Journal of Surface Science and Nanotechnology, May 2025, Surface Science Society Japan

    Dr. Anh Khoa Augustin Lu

  5. Ultrahigh strength in Ti-Fe-Sn-Nb alloys through short-range chemical and topological ordering

    Article • Journal of Alloys and Compounds, May 2025, Elsevier

    Dr. Anh Khoa Augustin Lu

  6. Dimensionality-Induced Transition from Degenerate to Nondegenerate States in Nb-Doped WSe2

    Article • ACS Nano, March 2025, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  7. Enhanced ferromagnetism in an artificially stretched lattice in quasi-two-dimensional Cr2<...

    Article • Physical Review B, January 2025, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  8. On atomic segregation in metallic glasses induced by shear deformation: A computer simulation study

    Article • Computational Materials Science, April 2024, Elsevier

    Dr. Anh Khoa Augustin Lu

  9. Extraction of local structure differences in silica based on unsupervised learning

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr. Anh Khoa Augustin Lu

  10. Unveiling a medium-range structural commonality of amorphous alloys

    Article • Journal of Non-Crystalline Solids, January 2024, Elsevier

    Dr. Anh Khoa Augustin Lu

  11. Large-Scale 1T′-Phase Tungsten Disulfide Atomic Layers Grown by Gas-Source Chemical Vapor Deposition

    Article • ACS Nano, July 2022, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  12. Crystal nucleation and growth processes in Cu-rich glass-forming Cu–Zr alloys

    Article • The Journal of Chemical Physics, July 2022, American Institute of Physics

    Dr. Anh Khoa Augustin Lu

  13. Can every substance exist as an amorphous solid?

    Article • Journal of Non-Crystalline Solids, January 2022, Elsevier

    Dr. Anh Khoa Augustin Lu

  14. Growth of MoS2–Nb-doped MoS2 lateral homojunctions: A monolayer p–n diode by substitutional doping

    Article • APL Materials, December 2021, American Institute of Physics

    Dr. Anh Khoa Augustin Lu

  15. First-principles study of two-dimensional gallium-nitrides on van der Waals epitaxial substrate

    Article • Applied Physics Letters, November 2021, American Institute of Physics

    Dr. Anh Khoa Augustin Lu

  16. Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature

    Article • Scientific Reports, July 2021, Springer Science + Business Media

    Dr. Anh Khoa Augustin Lu

  17. Frank-Kasper Z16 local structures in Cu-Zr metallic glasses

    Article • November 2020, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  18. On Hydrogenated Bilayer GaN: New Stable Structures along the c-Plane, m-Plane, or a-Plane

    Article • The Journal of Physical Chemistry C, July 2020, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  19. Universal short-range order and material dependent glass-forming ability of metallic liquids and glasses

    Article • Physical Review Research, August 2019, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  20. First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

    Article • Japanese Journal of Applied Physics, May 2019, Institute of Physics Publishing

    Dr. Anh Khoa Augustin Lu

  21. Contact resistance at graphene/MoS2 lateral heterostructures

    Article • Applied Physics Letters, April 2019, American Institute of Physics

    Afanas'ev Valeri, Michel Houssa, Dr. Anh Khoa Augustin Lu, Andre Stesmans

  22. Entropy-driven docosahedral short-range order in simple liquids and glasses

    Article • February 2019, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  23. Contact Resistance at MoS2-Based 2D Metal/Semiconductor Lateral Heterojunctions

    Article • ACS Applied Nano Materials, January 2019, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  24. A systematic study of various 2D materials in the light of defect formation and oxidation

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr. Anh Khoa Augustin Lu

  25. Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study

    Article • The Journal of Physical Chemistry C, December 2018, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  26. The Role of Nonidealities in the Scaling of MoS2 FETs

    Article • IEEE Transactions on Electron Devices, October 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Anh Khoa Augustin Lu

  27. Study of the Intrinsic Limitations of the Contact Resistance of Metal/Semiconductor Interfaces through Atomistic Simulations

    Article • ECS Journal of Solid State Science and Technology, January 2018, The Electrochemical Society

    Dr. Anh Khoa Augustin Lu

  28. Tunneling Transistors Based on MoS2/MoTe2 Van der Waals Heterostructures

    Article • IEEE Journal of the Electron Devices Society, January 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Anh Khoa Augustin Lu

  29. Impact of Layer Alignment on the Behavior of MoS2−ZrS2 Tunnel Field-Effect Transistors: An Ab Initio Study

    Article • Physical Review Applied, September 2017, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  30. Tunneling transistors based on MoS2/MoTe2 Van der Waals heterostructures

    Article • September 2017, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Anh Khoa Augustin Lu

  31. (Invited) Probing the Intrinsic Limitations of the Contact Resistance of Metal/Semiconductor Interfaces through Atomistic Simulations

    Article • ECS Transactions, August 2017, The Electrochemical Society

    Dr. Anh Khoa Augustin Lu

  32. Toward an Understanding of the Electric Field-Induced Electrostatic Doping in van der Waals Heterostructures: A First-Principles Study

    Article • ACS Applied Materials & Interfaces, February 2017, American Chemical Society (ACS)

    Dr. Anh Khoa Augustin Lu

  33. On the electrostatic control achieved in transistors based on multilayered MoS2: A first-principles study

    Article • Journal of Applied Physics, January 2017, American Institute of Physics

    Dr. Anh Khoa Augustin Lu

  34. Origin of the performances degradation of two-dimensional-based metal-oxide-semiconductor field effect transistors in the sub-10 nm regime: A first-principles study

    Article • Applied Physics Letters, January 2016, American Institute of Physics

    Dr. Anh Khoa Augustin Lu

  35. Low-strain Si/O superlattices with tunable electronic properties:Ab initiocalculations

    Article • Physical Review B, April 2015, American Physical Society (APS)

    Dr. Anh Khoa Augustin Lu

  36. Interaction of silicene and germanene with non-metallic substrates

    Article • Journal of Physics Conference Series, January 2015, Institute of Physics Publishing

    Dr. Anh Khoa Augustin Lu

  37. (Invited) Interaction of Silicene and Germanene with Non-Metallic Substrates

    Article • ECS Transactions, August 2014, The Electrochemical Society

    Dr. Anh Khoa Augustin Lu