Ab initio studies of SrTiO3(001) surface reconstructions
thesisposted on 24.05.2012, 09:48 by Benjamin D. Ringham
A number of SrTiO3(001) surface reconstructions have been studied using Plato, Package for Linear Combinations of Atomic Type Orbitals, a first principles density functional theory approach. Energy calculations have been performed for each surface reconstruction, and phase diagrams produced for a range of temperatures and pressures.
- Mathematical Sciences