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Ab-initio calculations of CdS, CdSe and CdTe surfaces

✍ Scribed by Dirk Vogel; Peter Krüger; Johannes Pollmann


Book ID
117218137
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
133 KB
Volume
402-404
Category
Article
ISSN
0039-6028

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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