Ab initio Hartree-Fock calculations of L
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R.A. Evarestov; E.A. Kotomin; E. Heifets; J. Maier; G. Borstel
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Article
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2003
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Elsevier Science
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English
⚖ 129 KB
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 t