Title of article
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
Author/Authors
Evarestov، نويسنده , , R.A and Kotomin، نويسنده , , E.A. and Heifets، نويسنده , , E. and Maier، نويسنده , , J. and Borstel، نويسنده , , G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
5
From page
367
To page
371
Abstract
We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (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.
Keywords
D. Electronic band structure , A. Surfaces and interfaces
Journal title
Solid State Communications
Serial Year
2003
Journal title
Solid State Communications
Record number
1788214
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