Centers & Labs

RIKEN Center for Emergent Matter Science

Computational Materials Function Research Unit

Unit Leader: Yong Xu (Ph.D.)
Yong  Xu(Ph.D.)

We are a research group on theoretical and computational condensed-matter and materials physics. Our main research interest is to understand/predict unusual quantum phenomena and novel material properties, based on first-principles electronic structure calculations. In particular, we focus on exploring the electronic, thermal, optical and magnetic properties of low-dimensional systems (e.g. layered materials, materials surfaces and interfaces) as well as materials with non-trivial topological order. The primary goal of our research is to design advanced functional materials that can be used for low-dissipation electronics, high-performance thermoelectricity and high-efficiency solar cell. We are also interested in developing theoretical methods for studying quantum thermal, electronic, and thermoelectric transport at the mesoscopic scale.

Main Research Field

Interdisciplinary science and engineering


  • Topological quantum matters
  • Thin films and interfaces
  • Thermoelectric effect
  • First-principles calculations
  • Theoretical materials design

Selected Publications

Papers with an asterisk(*) are based on research conducted outside of RIKEN.
  1. Molle, A., Goldberger, J., Houssa, M., Xu, Y., Zhang, S.-C., and Akinwande, S.-C.:
    "Buckled Two-dimensional Xene sheets"
    Nature Mater. 16, 163 (2017).
  2. * Zhu, F., Chen, W.-J., Xu, Y., Gao, C.-L., Guan, D.-D., Liu, C., Qian, D., Zhang, S.-C., and Jia, J.-F.:
    "Epitaxial Growth of Two-Dimensional Stanene"
    Nature Mater. 14, 1020 (2015).
  3. * Xu, Y., Gan, Z., and Zhang, S.-C.:
    "Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators"
    Phys. Rev. Lett. 112, 226801 (2014).
  4. * Yuan, H., Wang, X., Lian, B., Zhang, H., Fang, X., Shen, B., Xu, G., Xu, Y., Zhang, S.-C., Hwang, H. Y., and Cui, Y.:
    "Generation and Electric Control of Spin-Valley-Coupled Circular Photogalvanic Current in WSe2"
    Nature Nanotech. 9, 851 (2014).
  5. * Zhang, H., Xu, Y., Wang, J., and Zhang, S.-C.:
    "Quantum Spin Hall and Quantum Anomalous Hall States Realized in Junction Quantum Wells"
    Phys. Rev. Lett. 112, 216803 (2014).
  6. * Zhang, H., Wang, J., Xu, G., Xu, Y., and Zhang, S.-C.:
    "Topological States in Ferromagnetic CdO/EuO Superlattices and Quantum Wells"
    Phys. Rev. Lett. 112, 096804 (2014).
  7. * Xu, Y., Li, Z., and Duan, W.:
    "Thermal and Thermoelectric Properties of Graphene"
    Small 10, 2182 (2014).
  8. * Xu, Y., Yan, B., Zhang, H., Wang, J., Xu, G., Tang, P., Duan, W., and Zhang, S.-C.:
    "Large-gap quantum spin Hall insulators in tin films"
    Phys. Rev. Lett. 111, 136804 (2013).
  9. * Xu, Y., Hofmann, O. T., Schlesinger, R., Winkler, S., Frisch, J., Niederhausen, J., Vollmer, A., Blumstengel, S., Henneberger, F., Koch, N., Rinke, P., and Scheffler, M.:
    "Space-charge transfer in hybrid inorganic/organic systems"
    Phys. Rev. Lett. 111, 226802 (2013).
  10. * Wang, J., Lian, B., Zhang, H., Xu, Y., and Zhang, S.-C.:
    "Quantum Anomalous Hall Effect with Higher Plateaus"
    Phys. Rev. Lett. 111, 136801 (2013).

Contact Information

Room B408
Department of Physics, Tsinghua University, Beijing, 100084, China

Email: yongxu [at]

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