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Publications

Articles

  1. Lu, A.; Maekawa, N.; Ikeda, A.; Shimizu, K.; Masuda, H.; Yoshida, H.; Watanabe, S.
    Study of the ion mobility in defect-laden ZrO2 under an electric field using neural network with predictions for Born effective charges
    Phys. Rev. Materials, 10, 066001 (2026)
  2. Ferracina, F.; Lu, A.; Du, X. N.; Chen, N.; Ojovan, M. I.; Suito, H.; Louzguine-Luzgin, D.
    Viscosity rise of supercritical liquid copper above the Frenkel line and related structural features: A molecular dynamics and topological data analysis study
    J. Phys.: Condens. Matter, 38, 205702 (2026)
  3. Masuda, I.; Futamura, Y.; Lin, J.; Lu, A.; Tamura, R.; Miyazaki, T.; Sakurai, T.
    Modularity Regularized Locality Preserving Projection
    ICONIP 2025, Communications in Computer and Information Science (CCIS), 2754, 528 (2025)
  4. Fujii, A.; Lu, A.; Shimizu, K.; Watanabe, S.
    A straightforward gradient-based approach for designing superconductors with high critical temperature: exploiting domain knowledge via adaptive constraints
    Digital Discovery, 4, 3662 (2025)
  5. Arai, S.; Shimizu, K.; Lu, A.; Masuda, H.; Yoshida, H.; Watanabe, S.
    Charge states of ions around Σ5(310)/[001] grain boundary in Cubic-ZrO2 revealed by first-principles calculations
    e-JSSNT, 23, 323 (2025)
  6. Ojovan, M. I.; Lu, A.; Louzguine-Luzguin, D.
    Massive fluctuations in the derivatives of pair distribution function minima and maxima during the glass transition
    Metals, 15, 869 (2025)
  7. Louzguine, D.; Okugawa, M.; Lu, A.; Ivanov, Y.; Greer, L.
    Ultrahigh strength in Ti-Fe-Sn-Nb alloys through short-Range chemical and topological ordering
    J. Alloys Compd., 1027, 180542 (2025)
  8. Miyamoto, K.; Shimizu, K.; Lu, A.; Watanabe, S.
    Construction of machine learning potentials toward the exploration of alloy cluster catalysts
    e-JSSNT 23, 188 (2025)
  9. Kanahashi, K.; Tanaka, I.; Nishimura, T.; Aso, K.; Lu, A.; Morito, S.; Chen, L.; Kakeya, T.; Watanabe, S.; Oshima, Y.; Yamada-Takamura, Y.; Ueno, K.; Azizi, A.; Nagashio, K.
    Dimensionality-induced transition from degenerate to non-degenerate states in Nb-doped WSe2
    ACS Nano, 19, 10244 (2025)
  10. Idzuchi, H.; Llacsahuanga Allcca, A.E.; Lu, A.; Saito, M.; Houssa, M.; Meng, R.; Inoue, K.; Pan, X.-C.; Tanigaki, K.; Ikuhara, Y.; Nakanishi, T.; Chen, Y. P.
    Enhanced ferromagnetism in artificially stretched lattice in quasi two-dimensional Cr2Ge2Te6
    Phys. Rev. B, 111, L020402 (2025)
  11. Lu, A.; Lin, J.; Tamura, R.; Futamura, Y., Sakurai, T., Miyazaki, T.
    Extraction of local structure differences in silica based on unsupervised learning.
    Phys. Chem. Chem. Phys., 26, 11657 (2024)
  12. Zanaeva, E.; Lu, A., Louzguine-Luzguin, D.
    On atomic segregation in metallic glasses induced by shear deformation: A computer simulation study.
    Comput. Mater. Sci., 238, 112923 (2024)
  13. Nishio, K.; Lu, A.
    Unveiling a medium-range structural commonality of amorphous alloys.
    J. Non-Cryst. Solids, 624, 122696 (2023)
  14. Okada, M.; Pu, J.; Lin, Y.-C.; Endo, T.; Okada, N.; Chang, W.-H.; Lu, A.; Nakanishi, T.; Shimizu, T.; Kubo, T.; Miyata, N.; Suenaga, K.; Takenobu, T.; Yamada, T.; Irisawa, T.
    Large-scale 1T′-phase tungsten disulfide atomic layers grown by gas-source chemical vapor deposition.
    ACS Nano, 16 (8), 13069-13081 (2022)
  15. Lu, A.; Louzguine-Luzgin, D.
    Crystal nucleation and growth processes in Cu-rich glass-forming Cu–Zr alloys.
    J. Chem. Phys., 157, 014506 (2022)
  16. Okada, M.; Nagamura, N.; Matsumura, T.; Ando, Y.; Lu, A.; Okada, N.; Chang, W.-H.; Nakanishi, T.; Shimizu, T.; Kubo, T.; Irisawa, T.; Yamada, T.
    Growth of MoS2-Nb-doped MoS2 lateral homojunctions: a monolayer p-n diode by substitutional doping.
    APL Mater., 9, 121115 (2021)
  17. Yayama, T.; Lu, A.; Morishita, T., Nakanishi, T.
    First-principles study of two-dimensional gallium-nitrides on van der Waals epitaxial substrate.
    Appl. Phys. Lett., 119, 203101 (2021)
  18. Nishio, K.; Lu, A.
    Can every substance exist as an amorphous solid?
    J. Non-Cryst. Solids, 576, 121254 (2021)
  19. Louzguine-Luzgin, D. V.; Trifonov, A.S.; Ivanov, Y. P.; Lu, A.; Lubenchenko, A. V.; Greer, A. L.
    Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature.
    Sci. Rep., 11, 13650 (2021)
  20. Lu, A.; Nishio, K.; Morishita, T.; Ohara, K.; Lu, Z.; Hirata, A.
    Frank-Kasper Z16 local structures in Cu-Zr metallic glasses.
    Phys. Rev. B, 102, 184201 (2020)
  21. Lu, A.; Yayama, T.; Morishita, T.; Nakanishi, T.
    On Hydrogenated Bilayer GaN: New Stable Structures Along the c-plane, m-plane or a-plane.
    J. Phys. Chem. C, 124 (31), 16888-16894 (2020)
  22. Nishio, K.; Lu, A.; Miyazaki, T.
    Universal short-range order and material dependent glass-forming ability of metallic liquids and glasses.
    Phys. Rev. Research, 1, 012013 (2019)
  23. Yayama, T.; Lu, A.; Morishita, T.; Nakanishi, T.
    First-principles molecular dynamics study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect.
    Jpn. J. Appl. Phys., 58, SCCB35 (2019)
  24. Houssa, M.; Iordanidou, K.; Dabral, A.; Lu, A.; Meng, R.; Pourtois, G.; Afanas’ev, V.; Stesmans, A.
    Contact Resistance at graphene/MoS2 lateral heterojunctions.
    Appl. Phys. Lett., 114, 163101 (2019)
  25. Houssa, M.; Iordanidou, K.; Dabral, A.; Lu, A.; Pourtois, G.; Afanas’ev, V.; Stesmans, A.
    Contact resistance at MoS2-based 2D metal/semiconductor lateral heterojunctions.
    ACS Appl. Nano Mater., 2(2), 760-766 (2019)
  26. Nishio, K.; Lu, A.; Miyazaki, T.
    Entropy-driven docosahedral short-range order in simple liquids and glasses.
    Phys. Rev. E, 99, 022121 (2019)
  27. Lu, A.; Yayama, T.; Morishita, T.; Spencer, M.; Nakanishi, T.
    Uncovering new buckled structures of bilayer GaN: a first-principles study.
    J. Phys. Chem. C, 123(3), 1939-1947 (2019)
  28. Dabral, A.; Lu, A.; Chiappe, D.; Houssa, M.; Pourtois, G.
    A systematic study of various 2D materials in the light of defect formation and oxidation.
    Phys. Chem. Chem. Phys., 21, 1089-1099 (2019)
  29. Verreck, D.; Arutchelvan, G.; Lockhart de la Rosa, C.; Leonhardt, A.; Chiappe, D.; Lu, A.; Pourtois, G.; Matagne, P.; Heyns, M.; de Gendt, S.; Mocuta, A.; Radu, I.
    The role of nonidealities in the scaling of MoS2 FETs.
    IEEE Trans. Electron Devices, 65(10), 4635-4640 (2018)
  30. Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de Jamblinne de Meux, A.; Lu, A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M.
    Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations.
    ECS J. Solid State Sci. Technol., 7(6), N77-N80 (2018)
  31. Balaji, Y.; Smets, Q.; Lockhart de la Rosa, C.; Lu, A.; Chiappe, D.; Agarwal, T.; Lin, D.; Huyghebaert, C.; Radu, I.; Mocuta, D.; Groeseneken, G.
    Tunneling transistors based on MoS2/MoTe2 van der Waals heterostructures.
    IEEE J-EDS, 6, 1048-1055 (2018)
  32. Lu, A.; Houssa, M.; Luisier, M.; Pourtois, G.
    Impact of layer alignment on the behavior of MoS2|ZrS2 tunnel field effect transistors: An ab-initio study.
    Phys. Rev. Appl., 8, 034017 (2017)
  33. Lu, A.; Houssa, M.; Radu, I. P.; Pourtois G.
    Towards an understanding of the electric field-induced electrostatic doping in Van der Waals heterostructures: a first-principles study.
    ACS Appl. Mater. Interfaces, 9, 7725-7734 (2017)
  34. Lu, A.; Pourtois, G.; Luisier, M.; Radu, I. P.; Houssa, M.
    On the electrostatic control achieved in transistors based on MoS2: An ab initio study.
    J. Appl. Phys., 121, 044505 (2017)
  35. Lu, A.; Pourtois, G.; Agarwal, T.; Afzalian, A.; Radu, I. P.; Houssa, M.
    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.
    Appl. Phys. Lett., 108(4), 043504 (2016)
  36. van den Broek, B.; Houssa, M.; Lu, A.; Pourtois, G.; Afanas’ev, V.; Stesmans, A.
    Silicene nanoribbons on transition metal dichalcogenides substrates: effects on electronic structure and ballistic transport.
    Nano Res., 9(11), 3394-3406 (2016)
  37. Houssa, M.; van den Broek, B.; Iordanidou, K.; Lu, A.; Pourtois, G.; Locquet, J-P.; Afanas’ev, V.; Stesmans, A.
    Topological to trivial insulating phase transition in stanene.
    Nano Res., 9(3),774-778 (2016)
  38. Nishio, K.; Lu, A.; Pourtois, G.
    Low-strain Si/O superlattices with tunable electronic properties: Ab initio calculations.
    Phys. Rev. B, 91(16), 165303 (2015)

Communications en conférence

  1. Lu, A.; Kanahashi, K.; Nagashio, K.; Watanabe, S.
    Ab initio study of the impact of Se vacancies on Nb-doping of WSe2.
    JPS 2026 Spring Meeting (日本物理学会 2026年春季大会) (2026)
  2. Lu, A.; Kanahashi, K.; Nagashio, K.; Watanabe, S.
    Ab initio study of the role of Se vacancies in p-type doping of Nb-substituted WSe2.
    現代表面科学の到達点とフロンティアを越えて (2026)
  3. Yatmeidhy, A.; Jamin, T.; Lu, A.; Miyazaki, T.
    Unsupervised identification of defect structures in gallium nitride.
    Material Research Meeting 2025 (MRM 2025) (2025)
  4. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S.; Miyazaki, T.
    Study of silica under pressure with locally averaged atomic fingerprints and unsupervised learning.
    Material Research Meeting 2025 (MRM 2025) (2025)
  5. Masuda, I.; Futamura, Y.; Lin, J.; Lu, A.; Tamura, R.; Miyazaki, T.; Sakurai, T.
    Modularity Regularized Locality Preserving Projection.
    32nd International Conference on Neural Information Processing (ICONIP 2025) (2025)
  6. Yatmeidhy, A.; Jamin, T.; Lu, A.; Miyazaki, T.
    Unsupervised analysis of defects in gallium nitride.
    The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26) (2025)
  7. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S.; Miyazaki, T.
    Effect of Pressure on Silica Studied with Locally Averaged Atomic Fingerprints and Unsupervised Learning.
    The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26) (2025)
  8. Lu, A.; Maekawa, N.; Ikeda, A.; Shimizu, K.; Masuda, H.; Yoshida, H.; Watanabe, S.
    Study of electric field-induced ion diffusion in defect-laden tetragonal ZrO2 with charge-aware machine learning potentials.
    Annual Meeting of the Japan Society of Vacuum and Surface Science 2025 (JVSS 2025) (2025)
  9. Lu, A.; Kanahashi, K.; Nagashio, K.; Watanabe, S.
    First principles study of the impact of Se vacancies on Nb-doped WSe2.
    The 23rd International Vacuum Congress (IVC-23) (2025)
  10. Lu, A.; Kanahashi, K.; Nagashio, K.; Watanabe, S.
    First principles study of Se vacancy impact on p-type doping in WSe2 via Nb substitution.
    The 23rd International Vacuum Congress (2025)
  11. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S., Miyazaki, T.
    Study of pressure effects in SiO2 glass using unsupervised learning.
    Psi-k conference 2025 (2025)
  12. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S., Miyazaki, T.
    Silica under pressure: structure analysis with locally averaged atomic fingerprints and unsupervised learning.
    The Japan Society of Vacuum and Surface Science The 8th Young Members Section Meeting & Kanto Chapter 10th Anniversary Symposium (2025)
  13. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S., Miyazaki, T.
    Extracting structural features of the medium-range order in silica using locally averaged descriptors and unsupervised learning.
    Symposium on Hyper-Ordered Structure Sciences (2025)
  14. Lu, A.; Lin, J.; Tamura, R.; Watanabe, S., Miyazaki, T.
    Study of silica under pressure with first-principles molecular simulations.
    The 25th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-25) (2024)
  15. Lu, A.; Lin, J.; Tamura, R.; Futamura, Y., Sakurai, T., Miyazaki, T.
    Detection of subtle structural differences in silica with locally averaged atomic fingerprints and unsupervised learning.
    The 10th INternational Symposium on Surface Science (2024)
  16. Lu, A.; Lin, J.; Tamura, R.; Futamura, Y., Sakurai, T., Miyazaki, T.
    Study of the structure of silica using locally averaged atomic fingerprints and two-step locality-preserving projections.
    The Physical Society of Japan 2024 Spring Meeting (2024)
  17. Lu, A.; Lin, J.; Tamura, R.; Futamura, Y., Sakurai, T., Miyazaki, T.
    Exploring the structure of silica with unsupervised learning and locally averaged atomic fingerprints.
    International conference on complex orders in condensed matter: aperiodic order, local order, electronic order, hidden order (2023)
  18. Lu, A.; Lin, J.; Tamura, R.; Futamura, Y., Sakurai, T., Miyazaki, T.
    Structural properties of silica studied by locally-averaged atomic fingerprints: phase differentiation and applications.
    788. WE-Heraeus-Seminar: Beyond Imperfections: New Structure-Property Relationships in Ceramics and Glasses (2023)
  19. Lu, A.; Nishio, K.; Morishita, T.; Lu, Z., Hirata, A.
    Short- and medium-range order in Cu-Zr metallic glasses analyzed using the p3 code.
    The 17th international conference on Liquid and Amorphous Metals (2019)
  20. Lu, A.; Yayama, T.; Morishita, T.; Nakanishi, T.
    Study of 2D GaN: New bilayer structures displaying buckling and their properties.
    Computational Sciences Workshop 2019 (2019)
  21. Lu, A.; Yayama, T.; Morishita, T.; Nakanishi, T.
    Uncovering new structures of bilayer GaN and their properties.
    第３２回 分子シミュレーション討論会 (2018)
  22. Lu, A.; Yayama, T.; Morishita, T.; Nakanishi, T.
    New buckled structures of bilayer GaN and their properties.
    International Conference on Solid State Devices and Materials (2018)
  23. Lu, A.; Houssa, M.; Luisier, M.; Pourtois, G.
    First-principles study of the electronic and transport properties of van der Waals heterostructures.
    APS March Meeting (2018)
  24. Lu, A.; Pourtois, G.; Stokbro, K.; Thean, A.; Radu, I. P.; Houssa M.
    First-principles study of the performance degradation of 2D channel-based transistors with sub-10 nm gate lengths.
    IEEE Semiconductor Interface Specialists Conference (2015)

Autres

  1. Fujii, A.; Ushiku, Y.; Shimizu, K.; Lu, A.; Watanabe, S.
    Adaptive constraint integration for simultaneously optimizing crystal structures with multiple targeted properties
    arXiv: 2410.08562
  2. Lu, Z.; Lu, A.; Zhang, F.; Tian, Y.; Jiang, J.; Wei, D.; Han, J.; Gao, Q.; Ohara, K.; Kato, H.; Hirata, A.; Chen, M.
    Crystal-like Order Stabilizing Glasses: Structural Origin of Ultra-stable Metallic Glasses
    arXiv: 2111.02606