FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Person

Shuo Zhao

Zhao

Member since 11/2021
Phone: +49 30 8413 4827
Room: T 1.23
Email: szhao@fhi.mpg.de

RESEARCH TOPICS

Thermoelectric Materials (DFT molecular dynamics calculations and artificial intelligence)

METHODS

will be announced

2024

Articles

  1. S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao,
    Roadmap on Data-Centric Materials Science.
    submitted to Modelling Simul. Mater. Sci. Eng., January 15, 2024; https://doi.org/10.48550/arXiv.2402.10932
    Preprint Download (2024): arXiv

2022

Master Thesis

  1. B. Zhao,
    Identifying descriptors for the In-silico, high-throughput discovery of the thermal Insulators for thermoelectric applications.
    TU Darmstadt, 2022.
    Reprint download: pdf

2021

Articles

  1. L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
    Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
    APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
    Download: pdf

2019

Articles

  1. P. S. Bagus, C. J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund,
    Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019); https://doi.org/10.1103/PhysRevB.100.115419
    Reprint download: pdf

  2. P. S. Bagus, C. J. Nelin, S. V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund,
    Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431 (2019); https://doi.org/10.1039/c9cp04847b
    Reprint download: pdf

  3. F. Belviso, V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata,
    Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939 (2019); https://doi.org/10.1021/acs.inorgchem.9b01785
    Reprint download: pdf

  4. H. Shang, A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler, and H. Petek,
    Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Phys. Rev. Research 1, 033153 (2019);  https://doi.org/10.1103/PhysRevResearch.1.033153

  5. L. Zhao, N. Lin, Z. Han, X. Li, H. Wang and J. Cui,
    Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides. Advanced Electronic Materials 5 (10), 1900485 (2019);  https://doi.org/10.1002/aelm.201900485

2016

Articles

  1. Y. Fujimori, X. Zhao, Xi. Shao, S.V. Levchenko, N. Nilius, M. Sterrer, and H.-J. Freund,
    Interaction of Water with the CaO(001) Surface. J. Phys. Chem. C 120, 5565-5576 (2016).
    Reprint download: pdf

2015

Articles

  1. X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L.M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S.V. Levchenko,
    Formation of Water Chains on CaO(001): What Drives the 1D Growth? J. Phys. Chem. Lett. 6, 1204-1208 (2015).
    Reprint download: pdf
  2. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf

Ph.D. Thesis

  1. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf

2014

Articles

  1. H. Kirsch, X. Zhao, Z. Ren, S.V. Levchenko, M. Wolf, R. Kramer Campen,
    Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal. 320, 89-96 (2014).
    Reprint download: pdf

Within the publication lists the label [abs,src,ps] links to abstract, source file, and postscript version of the respective paper on the e-print archives of xxx.lanl.gov. Source and postscript files are usually transfered as gz-compressed tar-files. If your browser cannot automatically unpack those files you should proceed as follows:

Save the file as paper.tar.gz Execute the following commands (on a UNIX machine): gunzip paper.tar.gz tar -xvf paper.tar

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