Abstract
We performed local density calculations of energy eigenvalue, bond order and the density of states of MgO(100)/Ag(100) interface using discrete variation Xα method for different cluster models. Several cluster models are chosen for exploring the bond orders of the metal-ceramic interface. The bond order analyses suggest that the cluster model is important for the study of the electronic structure of the metal-ceramic interface using quantum chemical calculation methods. The larger cluster model is not definitely better than the smaller one. The results obtained from different cluster models show bonding essentially electrostatic at the (100)Ag/(100)MgO interfaces, and covalent effects are felt to be small.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
