Ab initio calculations of the LaMnO3 surface properties

被引：25

作者：

Evarestov, RA

Kotomin, EA

Fuks, D

Felsteiner, J

Maier, J

机构：

[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[2] St Petersburg Univ, Dept Quantum Chem, St Petersburg 198504, Russia

[3] Inst Solid State Phys, LV-1063 Riga, Latvia

[4] Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel

[5] Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel

来源：

APPLIED SURFACE SCIENCE | 2004年 / 238卷 / 1-4期

关键词：

surfaces and interfaces; electronic band structure; ab initio calculations; LaMnO3;

D O I：

10.1016/j.apsusc.2004.05.171

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2004 Published by Elsevier B.V.

引用

页码：457 / 463

页数：7

共 17 条

[1] Stability and electronic structure of the (1X1) SrTiO3 (110) polar surfaces by first-principles calculations -: art. no. 035418 [J].