Multipoles and interaction potentials in ionic materials from planewave-DFT calculations.
Oxide potentials which transfer well between different materials have to account explicitly for many-body contributions to the interaction potentials between the ions. These include dipole and quadrupole polarization effects and the compression and deformation of an oxide ion by its immediate coordination environment. Such complex potentials necessarily involve many parameters. We examine how the results of ab initio electronic structure calculations, based upon planewave DFT methods, on gene...Expand abstract
- Publication status:
- Publisher copy:
- Copyright date: