Record number :
Title of article :
Ab initio calculations of the LaMnO3 surface properties
Author/Authors :
R.A. Evarestov، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
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Abstract :
We present the results of ab initio Hartree–Fock calculations of the LaMnO3 (0 0 1) and (1 1 0) 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.
Keywords :
Electronic band structure , LaMnO3 , Surfaces and interfaces , ab initio calculations
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
Link To Document :