Electronic structure and magnetic properties of two-dimensional nonstoichiometric rutile

被引：18
|
作者：
Korotin, M. A. [1 ]
Skorikov, N. A. [1 ]
Anokhin, A. O. [1 ]
机构：
[1] Russian Acad Sci, MN Mikheev Inst Met Phys, Ural Branch, Ekaterinburg 620108, Russia
来源：
PHYSICA B-CONDENSED MATTER | 2017年 / 526卷
基金：
俄罗斯科学基金会;
关键词：
Electronic structure; Two-dimensional rutile; Coherent potential approximation; SURFACE; ANATASE; FERROMAGNETISM; CRYSTAL;
D O I：
10.1016/j.physb.2017.09.054
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The coherent potential approximation is applied to study the influence of vacancies in the oxygen lattice on the electronic structure and magnetic properties of the TiO1.99 rutile (110) surface. Stoichiometric two-dimensional rutile is found to be a nonmagnetic semiconductor. Vacancies in the oxygen positions on the surface lead to the metallic type of the electronic spectrum. Additionally, they result in the appearance of spin magnetic moments on titanium atoms surrounded by only five oxygen atoms due to the surface formation. The vacancies in all the other oxygen positions except of the surface cause a nonmagnetic semiconducting character of the energy spectrum of two-dimensional TiO1.99. A mechanism that underlies the formation of spin magnetic moments of the titanium atoms, namely Stoner ferromagnetism of a defect related impurity band, is discussed.
引用
收藏
页码：14 / 20
页数：7
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