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

被引:26
作者
Evarestov, RA
Kotomin, EA
Heifets, E
Maier, J
Borstel, G
机构
[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany
[2] St Petersburg State Univ, Dept Quantum Chem, St Petersburg 198504, Russia
[3] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
[4] CALTECH, Pasadena, CA 91125 USA
[5] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany
关键词
surfaces and interfaces; electronic band structure; ELECTRONIC-STRUCTURE; CRYSTAL; RELAXATION; SURFACE;
D O I
10.1016/S0038-1098(03)00440-X
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We present the results of ab initio Hartree-Fock calculations of the LaMnO3 (I 10) 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 anti ferromagnetic spin orderings in a slab. (C) 2003 Elsevier Ltd. All rights reserved.
引用
收藏
页码:367 / 371
页数:5
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