Theoretical modeling of bifunctional multilayer systems

D. E. Ellis, N. M. Tubman, D. M. Wells

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Crystalline multilayer systems with structure ABABA... offer the possibility of combining functional properties of two distinctly different materials, and of exploiting the interfaces to couple functionality of one component to the other. The multilayer environment permits the amplification of interface properties as would be important for device applications. The manipulation of ferroelectric, ferromagnetic, and/or ferroelastic properties in so-called ferroic materials through growth of thin films, multilayers, and graded composition structures has received considerable experimental and theoretical attention in recent years. We survey the current status of atomic-scale modeling of multilayer systems which could exhibit ferroic behavior; i.e., spontaneous order below a critical temperature and hysteresis in stimulus-response behavior. The roles of interfacial strain, chemical variability at the interface, and film thickness are explored, taking as a primary example the classic BaTiO3 ||Fe3O4 ferroelectric||ferrimagnetic interactions. First principles band structure calculations are used to determine relaxed interface structures and residual stresses, as well as the underlying electronic distributions. Embedded cluster methods are then used to extract local chemical bonding characteristics and hyperfine properties.

Original languageEnglish (US)
Pages (from-to)23-32
Number of pages10
JournalHyperfine Interactions
Issue number1-3
StatePublished - Sep 2007


  • Density functional
  • Ferroelectric
  • Ferroic
  • Ferromagnetic
  • Multilayer
  • Perovskite

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Nuclear and High Energy Physics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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