Christopher James Pickard Principal 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
Related Site

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)