Ab initio calculations of the LaMnO 3 surface properties

DOI

https://doi.org/10.1016/j.apsusc.2004.05.171
Final published version

R. A. Evarestov
E. A. Kotomin
D. Fuks
J. Felsteiner
J. Maier

We present the results of ab initio Hartree-Fock calculations of the LaMnO ₃ (001) and (110) polar surfaces. Using 7- and 8-plane slabs periodic in 2D along the x, y-axes, we compare the properties of a stoichiometric slabs with structural oxygen vacancies, and non-stoichiometric, defect-free slabs, analyze the dispersion of the effective charges near the surface, and calculate the surface energy, for both ferromagnetic and antiferromagnetic spin orderings in a slab.

Original language	English
Pages (from-to)	457-463
Number of pages	7
Journal	Applied Surface Science
Volume	238
Issue number	1-4 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.apsusc.2004.05.171
State	Published - 15 Nov 2004
Event	APHYS 2003 - Badajoz, Spain Duration: 13 Oct 2003 → 18 Oct 2003

Research areas

Ab initio calculations, Electronic band structure, LaMnO, Surfaces and interfaces

Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

ID: 84354107