Ab initio calculations of the LaMnO 3 surface properties

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

Research output: Contribution to journalConference articlepeer-review

28 Scopus citations

Abstract

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 languageEnglish
Pages (from-to)457-463
Number of pages7
JournalApplied Surface Science
Volume238
Issue number1-4 SPEC. ISS.
DOIs
StatePublished - 15 Nov 2004
EventAPHYS 2003 - Badajoz, Spain
Duration: 13 Oct 200318 Oct 2003

Keywords

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

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