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XingQiuChen
Ph.D,Research Staff Member

1.Educational and Professional experiences
Dr. Xing-Qiu Chen received his B. & M. Sc in Metallurgy from the School of Materials and Metallurgy, Northeastern University, China from 1994 to 2001 and his Ph.D degree in Physical Chemistry from the University of Vienna in 2004 (under supervisions of Profs. Raimund Podloucky and Peter Franz Rogl). He took two-year postdoctoral studies in the Institute for Physical Chemistry and Vienna Center for Computational Materials Science (CMS) in Austria from 2004 to 2006. In 2007, he moved to the Oak Ridge National Laboratory (ORNL) in USA for his second three-year postdoctoral studies in the Materials Science and Technology Division. In the end of 2009, he moved back to Shenyang, starting his new position as a Research Staff Member funded by a CAS 'Hundred Talent Project' in the Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Science (CAS), China.
2.Main Scientific Interests

His main scientific interests are primarily concerned with the computer modeling of materials properties using quantum mechanical methodologies. Of primary interest is the application of advanced theories to gain insight into the fundamental and technologically relevant aspects of materials. Most of the calculations are carried out using the first-principles calculations in the framework of Density Functional Theory (DFT), Hartree Fock and post-DFT methods. Currently, his scientific projects focus on (1) high-performance structural materials (high-strength and superhard/ultrahard materials: thermodynamic and mechanical properties), (2) materials under extreme conditions (next-generation structural steels under extreme irradiation from fusion and fission reactors; Pressure effects on the phase diagram of real materials including metal-insulator transitions, electronic reconstructions and structural distortions), (3) strongly correlated materials (a wide class of materials with unusual strong exchange and correlation interactions). The main activity is addressed to the study of the theoretically challenging complex interplay between structural, electronic and magnetic degrees of freedom, and (4) multiscale modeling (modeling materials properties links to first principles methods).
3.Selected Peer-reviewed publications
  1. Yan Sun, Xing-Qiu Chen, Seiji Yuniko, Dianzhong Li, and Yiyi Li, New Family of Three-Dimensional Topological Insulators in the Antiperovskite Structure, Phys. Rev. Lett, 105, 216406 (2010).
  2. D. Xiao, Y. Y. Gui, W. Feng, J. Wen, W. Zhu, Xing-Qiu Chen, G. Malcolm Stocks, and Z. Y. Zhang, Half-Heusler Compounds as A New Class of Three-dimensional Topological Insulators, Phys. Rev. Lett, 105, 096404 (2010).
  3. Xing-Qiu Chen, C. L. Fu, and C. Franchini, Polymeric Forms of Carbon in Dense Lithium Carbid, J. Phys. Condens. Matter, 22, 292201 (2010) Fast Track Communications, IOPSELECT, Cover Art, Highlight in IOP Labtalk, Ordered Arrays of Polymeric Carbon Chains under Pressure.
  4. E. Bauer, G. Rogl, Xing-Qiu Chen, R. T. Khan, H. Michor, G. Hilscher, E. Royanian, K. Kumagai, D. Z. Li, Y. Y. Li, R. Podloucky, and P. Rogl, Unconventional Superconducting Phase in the Weakly Correlated Noncentrosymmetric Mo3Al2C Compound, Phys. Rev. B, 82, 064511 (2010). [PRB Editors’ Suggestion and Highlight in APS Physics: Unconventional Pairs].
  5. P. Y. Wei, Y. Sun, Xing-Qiu Chen, D. Z. Li, and Y. Y. Li, Anisotropy in Electronic, Optical, and Mechanical Properties of Superhard Body –Centered Tetragonal C4 Phase of Carbon, Appl. Phys. Lett., 97, 061910 (2010). Editor’s selection for the August 23, 2010 issue of Virtual Journal of Nanoscale Science & Technology which is published by the American Institute of Physics and The American Physical Society.
  6. Xing-Qiu Chen, Shibing Wang, Wendy L. Mao, and C. L. Fu, Pressure-induced behavior of the hydrogen-dominated compound SiH4(H2)2, Phys. Rev. B, 82, 104115 (2010).
  7. Wenguang Zhu, Xiaofeng Qiu, Violeta Lancu, Xing-Qiu Chen, Hui Pan, Wei Wang, Nada M. Dimitrijevic, Tijana Rajh, Harry M. Meyer, III, M. Parans Paranthaman, G. M. Stocks, Hanno H. Weitering, Baohua Gu, Gyula Eres, and Zhenyu Zhang, Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity, Phys. Rev. Lett., 103, 226401 (2009). PRL Editor’s Suggestion.
  8. Xing-Qiu Chen, C. L. Fu, C. Franchini, and R. Podloucky, Hydrid Density-Functional Calculation of the Electronic and Magnetic Structures of Tetragonal CuO, Phys. Rev. B, 80, 094527 (2009).
  9. T. Kawakami, Y. Tsujimoto, H. Kageyama, Xing-Qiu Chen, C. L. Fu, C. Tassel, A. Kitada, S. Suto, K. Hirama, Y. Sekiya, Y. Makino, T. Okada, T. Yagi, N. Hayashi, K. Yoshimura, S. Nasu, R. Podloucky, and M. Takano, Spin Transition in a Four-Coordinate Iron Oxide, Nature Chemistry, 1, 371 (2009). News and Views in Nature: Magnetic Materials: A Striking Transition; Cover Picture of Nature Chemistry: Iron squares up to Spin Transitions.
  10. Xing-Qiu Chen, C. L. Fu, Maja Krcmar, and G. S. Painter, Electronic and Structural Origin of Ultra-Incompressibility of 5d Transition-Metal Diborides MB2 (M = W, Re, Os), Phys. Rev. Lett., 100, 196403 (2008). Features: Extremely Strong – Scientists seek to recreate the strength of diamonds in artificial materials, ORNL Review, 41 (No.2), 10 (2008).
  11. Xing-Qiu Chen, C. L. Fu, and R. Podloucky, Bonding and Strength of Solid Nitrogen in the Cubic Gauche (cg-N) structure, Phys. Rev. B, 77, 064103 (2008).
  12. Ernst Bauer, Andriy Grytsiv, Xing-Qiu Chen, Nataliya Melnychenko-Koblyuk, Gerfried Hilscher, Heinrich Kaldarar, Herwig Michor, Esmaeil Royanian, Martin Rotter, Raimund Podloucky, and Peter Rogl, Advanced Materials, 20, 1325 (2008).
  13. C. L. Fu, Maja Kramar, G. S. Painter, and Xing-Qiu Chen, Vacancy Mechanism of High Oxygen Solubility and Nucleation of Stable Oxygen-enriched Clusters in Fe, Phys. Rev. Lett., 99, 225502 (2007).
  14. E. Bauer, A. Grytsiv, Xing-Qiu Chen, N. Melnychenko-Koblyuk, G. Hilscher, H. Kaldarar, H. Michor, E. Royanian, G. Giester, M. Rotter, R. Podloucky, and P. Rogl, Superconductivity in Novel Ge-based Skutterudites: {Sr,Ba}Pt4Ge12, Phys. Rev. Lett., 99, 217001 (2007).

 
Materials process modeling Division, Shenyang National Laboratory for Materials Science(SYNL),
Institute of Metal Research (IMR), Chinese Academy of Sciences (CAS), Wenhua Road 72, Shenyang, P.R.China. 110016