Ab initio calculations of the SrTiO3 (110) polar surface
E. Heifets, William A. Goddard III, Eugene A. Kotomin, R. I. Eglitis, G. Borstel
Abstract
Results of ab initio Hartree-Fock calculations for the SrTiO3 (110) polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations (TiO, Sr, and two kinds of O terminations) as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the Ti[Single Bond]O chemical bond covalency near the (110) surface, as compared to both the bulk and the (100) surface. The O-terminated (110) surface has surface energy close to that for (100), which indicates that both (110) and (100) SrTiO3 surfaces can coexist in polycrystals and perovskite ceramics.
Group Members
Heifets, E., III, W. A. G., Kotomin, E. A., Eglitis, R. I., & Borstel, G. (2004). Ab initio calculations of the SrTiO3 (110) polar surface. *Phys. Rev. B*, *69*(3), Art. No. 035408. https://doi.org/10.1103/PhysRevB.69.035408