Ab initio studies of SrTiO3(001) surface reconstructions
thesisposted on 2012-05-24, 09:48 authored 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
Publisher© B. Ringham
NotesA Doctoral Thesis. Submitted in partial fulfillment of the requirements for the award of Doctor of Philosophy of Loughborough University.
EThOS Persistent IDuk.bl.ethos.488516