Dr.-Ing. Melanie Dupé

Research Interests

Chemistry and materials science
Atomistic simulations, density functional theory (DFT) and Monte-Carlo
Functional materials (lead-free piezoelectrics, cathode materials for lithium ion batteries, phosphors)
Structure-property relationships in perovskites
Thermodynamic stability and point defects in dielectrics

P. B. Groszewicz, M. Gröting, H. Breitzke, W. Jo, K. Albe, G. Buntkowsky, J. Rödel, Reconciling Local Structure Disorder and the Relaxor State in (Bi_1/2Na_1/2)TiO₃- BaTiO₃, Scientific Reports, 2016, 6, 31739.
R. Hausbrand, G. Cherkashinin, H. Ehrenberg, M. Gröting, K. Albe, C. Hess, W. Jaegermann, Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches, Materials Science and Engineering: B, 2015, 192, 3-25.
S. Li, J. Morasch, A.Klein, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, M. Gröting, K. Albe, Influence of orbital contributions to the valence band alignment of Bi₂O₃, Fe₂O₃, BiFeO₃, and Na_1/2Bi_1/2TiO₃, Physical Review B, 2013, 88, 045428.
M. Gröting, I. Kornev, B. Dkhil, K. Albe, Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_1/2Bi_1/2TiO₃, Physical Review B, 2012, 86, 134118.
M. Gröting, S. Hayn, K. Albe, Chemical order and local structure of the lead-free relaxor ferroelectric Na_1/2Bi_1/2TiO₃, Journal of Solid State Chemistry, 2011, 184, 2041-2046.