Time: 1:30 p.m.
Place: UHW 11/1102
Michael Finnis, Department of Materials, Imperial College London, London, United Kingdom
Several approaches to the atomistic simulation of oxides have been used over the last fifty years, ranging from simple ionic models (Born), electron-gas models (Gordon-Kim), shell models (Overhauser), Charge transfer models (Streitz-Mintmire), multibody interactions (WIlson-Madden, Scandalo-Tangney), tight-binding and others. I will review the relationship between these approaches and some of their successes and failures compared to first-principles calculations, with particular reference to my own group's experience with ZrO2, Al2O3 and SrTiO3 and defect chemistry.