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Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces

✍ Scribed by R.A. Evarestov; E.A. Kotomin; E. Heifets; J. Maier; G. Borstel

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
129 KB
Volume
127
Category
Article
ISSN
0038-1098

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✦ Synopsis

We present the results of ab initio Hartree-Fock calculations of the LaMnO 3 (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.

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