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Donald Ellis

Professor Emeritus / Joint with Chemistry

PhD, Massachusetts Institute of Technology, 1966

Donald Ellis's research focuses on the numerical calculation of the properties of materials, carried out in close collaboration with experimentalists. The embedded-cluster density-functional approach to electronic structure that he and his collaborators have developed continues to advance the frontiers of knowledge in the study of complex materials. His Materials Theory Group (MTG) at Northwestern welcomes students and researchers from Physics, Chemistry, and Materials Science. Strong collaborations are maintained with research groups abroad (Brazil, China, Israel, Korea) and at home (in Northwestern's Materials Research Center, the Institute for Environmental Catalysis, the Interdisciplinary Nanotribology Program, and the Interdisciplinary Molecular Squares research team). Linear-scaling methods based upon local orbital expansions permit analysis of nanoscale molecular and solid-state structures. Ellis and his colleagues have also developed hybrid classical and quantum-mechanical schemes to determine structures not accessible by experiment, and to permit exploration of energy surfaces as well as dynamic properties.

Collaborative MTG studies of magnetism, based upon embedded-cluster expansions, now permit some understanding of critical-field phenomena in reentrant superconductors, and also of the peculiar magnetic properties of alloy-cluster systems. Their studies of oxide ceramics have advanced to the point where atomic-scale models of grain boundaries, surfaces, and the interfaces responsible for critical electromechanical properties can be accurately constructed. Current applications are directed toward composite structural materials, electroceramics, and bioceramics. MTG work on porphyrin derivatives is contributing to the search for useful new materials such as conducting polymers, environmentally benign oxidative catalysts, and molecular sieves. Continuing efforts to model and understand heavy-metal properties in molecular complexes and solids are helping us to understand the interaction of these metals with biological systems, especially with bones and teeth.

Awards and Honors

  • Alfred P. Sloan Fellow
  • Fulbright-Hayes Senior Research Scholar (Netherlands and Brazil)
  • Fellow, American Physical Society
  • Member: American Chemical Society, Materials Research Society, Physical Society of Brazil

Selected Publications

  • D. E. Ellis, J. Terra, O. Warschkow, et al.
    A Theoretical and Experimental Study of Lead Substitution in Calcium Hydroxyapatite
    Physical Chemistry Chem. Phys. 8, 967 (2006)
  • D. E. Ellis, L. Miljacic, and B. Deng B, et al.
    Molecular Squares, Rectangles, and Corners: Ground-State Electronic Structure
    Materials 18, 620 (2006)
  • J. Y. Yao, B. Deng, D. E. Ellis, et al.
    Syntheses and Structures of CsHo3Te5 and Cs3Tm11Te18 and the Electronic Structure of CsHo3Te5
    Journal of Solid State Chemistry 178, 41 (2005)
  • O. Warschkow, M. Asta, N. Erdman, et al.
    TiO2-Rich Reconstructions of SrTiO3(001): A Theoretical Study of Structural Patterns
    Surface Science 573, 446 (2004)
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