Christopher James PickardPrincipal Investigator, Ph.D.

Job Principal Investigator, AIMR
Sir Alan Cottrell Professor of Materials Science, University of Cambridge
Group Mathematical Science Group
Laboratory C. Pickard Laboratory (will open in a new tab)
Address Department of Materials Science & Metallurgy
University of Cambridge
27 Charles Babbage Road Cambridge CB3 0FS
Tel +44 (0)1223 334338
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Research Interests

  • Theoretical spectroscopy – first principles theories of core level, optical and magnetic resonance spectroscopy
  • Development of electronic structure methods – the CASTEP plane wave pseudo-potential code
  • First principles structure prediction – Ab initio random structure searching (AIRSS), from crystals to clusters, defects, grain boundaries and interfaces
  • Matter under extreme conditions – high pressure structure and electronic properties (superconductivity) in hydrogen, and hydrogen containing compounds

Main Publication List

  • Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure. Agnès Dewaele, Nicholas Worth, Chris J. Pickard, Richard J. Needs, Sakura Pascarelli, Olivier Mathon, Mohamed Mezouar & Tetsuo Irifune, Nature Chemistry 8, 784–790 (2016)
  • Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system. Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma & Francesco Mauri, Nature 532, 81–84 (2016)
  • Reproducibility in density functional theory calculations of solids. Kurt Lejaeghere, et al. Science Vol. 351, Issue 6280 (2016)
  • Synthesis of sodium polyhydrides at high pressures. Viktor V. Struzhkin, Duck Young Kim, Elissaios Stavrou, Takaki Muramatsu, Ho-kwang Mao, Chris J. Pickard, Richard J. Needs, Vitali B. Prakapenka & Alexander F. Goncharov, Nature Communications 7, Article number: 12267 (2016)
  • Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material. Georg Schusteritsch, Martin Uhrin, & Chris J. Pickard, Nano Lett., 2016, 16 (5), pp 2975–2980 (2016)


  • EPSRC Advanced Fellowship (2002)
  • Fellow of the Institute of Physics (2007)
  • EPSRC Leadership Fellowship (2008)
  • Royal Society Wolfson Research Merit Award (2015)
  • IoP Rayleigh Medal and Prize (2015)

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