Abstract
Results of detailed calculations for SrTiO3 (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO2) are discussed. These are based on ab initio Hartree‐Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange‐correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane wave LDA calculations. All methods agree well on both surface energies and on atomic displacements. Considerable increase of Ti–O chemical bond covalency nearby the surface is predicted, along with a gap reduction, especially for the TiO2 termination.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.