|
|||||
|
|
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces |
|
| Authors: | R.A. EvarestovE.A. Kotomin E. Heifets J. MaierG. Borstel |
| Affiliation: | a Department of Quantum Chemistry, St. Petersburg University, St. Peterhof, 198504 St. Petersburg, Russian Federation b Max Planck Institute for Solid State Research, Heisenberg str. 1, D-70569 Stuttgart, Germany c Institute for Solid State Physics, University of Latvia, Kengeraga str. 8, Riga LV-1063, Latvia d California Institute of Technology, MS 139-74, Pasadena, CA 91125, USA e Fachbereich Physik, Universitat Osnabruck, D-49069 Osnabruck, Germany |
| Abstract: | We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (110) surface. Using seven-plane slabs, periodic in 2D and containing three formula units, we compare the properties of a stoichiometric surface with oxygen vacancies, and non-stoichiometric, defect-free surfaces, analyze the dispersion of the effective charges near the surface, and calculate the surface energy before and after relaxation, for both ferromagnetric and antiferromagnetic spin orderings in a slab. |
| Keywords: | 68.35.Bs 68.35.Md 68.47.Gh |
| 本文献已被 ScienceDirect 等数据库收录！ | |