Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces

Ab initio Hartree-Fock calculations of LaMnO₃ (1 1 0) surfaces

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1016/S0038-1098(03)00440-X
Final published version

R. A. Evarestov
E. A. Kotomin
E. Heifets
J. Maier
G. Borstel

The results of ab initio Hartee-fock calculations of the LaMnO₃(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

Original language	English
Pages (from-to)	367-371
Number of pages	5
Journal	Solid State Communications
Volume	127
Issue number	5
DOIs	https://doi.org/10.1016/S0038-1098(03)00440-X
State	Published - Jul 2003

Research areas

A. Surfaces and Interfaces, D. Electronic band structure

Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

ID: 84355142