Disorder Group
We investigate disordered crystals, i.e. crystals where the arrangements of atoms in one unit cell is different from another. Disorder of course makes crystals ‘imperfect’ but, intriguingly, often improves useful properties. For instance YBa2Cu3O7-δ, the famous high temperature superconductor, requires a certain number of oxygen vacancies δ for its high Tc. Another example is the relaxor PMN-xPT in which the excellent piezoelectric coefficient is linked to correlated displacement of Pb atoms from their ideal high-symmetry average positions.
The task of our group is to understand the relation between disorder and crystal properties. And in particular:
- design disordered crystals
- investigate their local structures using single crystal diffuse scattering
- find ways to systematically tune disorder in order to optimize material properties
The Team
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Prof. Arkadiy Simonov (Group Leader) -
Yevheniia Kholina (PhD Student) -
Joohee Bang (PhD Student, supervised by the head of the D-MATL X-ray platform, Dr. Thomas Weber)
Selected publications
Hidden diversity of vacancy networks in Prussian blue analogues. Simonov, A., De Baerdemaeker, T., Boström, H.L., Gómez, M.L.R., Gray, H.J., Chernyshov, D., Bosak, A., Bürgi, H.B. and Goodwin, A.L., (2020). external pageNature, 578(7794), pp.256-260.
Correlated local dipoles in PbTe. Sangiorgio, B., Bozin, E. S., Malliakas, C. D., Fechner, M., Simonov, A., Kanatzidis, M. G., ... & Weber, T. (2018). external pagePhysical Review Materials, 2(8), 085402.
Yell: a computer program for diffuse scattering analysis via three-dimensional delta pair distribution function refinement. Simonov, A., Weber, T., & Steurer, W. (2014). external pageJournal of Applied Crystallography, 47(3), 1146-1152.
The three-dimensional pair distribution function analysis of disordered single crystals: basic concepts. Weber, T., & Simonov, A. (2012). external pageZeitschrift für Kristallographie Crystalline Materials, 227(5), 238-247.
The Mystery of the AuIn 1: 1 Phase and Its Incommensurate Structural Variations. Folkers, L. C., Simonov, A., Wang, F., & Lidin, S. (2018). external pageInorganic chemistry, 57(5), 2791-2796.
Design of crystal-like aperiodic solids with selective disorder-phonon coupling. Overy, A. R., Cairns, A. B., Cliffe, M. J., Simonov, A., Tucker, M. G., & Goodwin, A. L. (2016). external pageNature communications, 7.