Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface

被引：6
|
作者：
Kuklin, A. V. [1 ]
Kuzubov, A. A. [1 ,2 ,3 ]
Eliseeva, N. S. [1 ,2 ]
Tomilin, F. N. [2 ]
Fedorov, A. S. [2 ]
Krasnov, P. O. [2 ,3 ]
机构：
[1] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[2] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[3] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
来源：
PHYSICS OF THE SOLID STATE | 2014年 / 56卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
INITIO MOLECULAR-DYNAMICS; 1ST-PRINCIPLES;
D O I：
10.1134/S1063783414020164
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.
引用
收藏
页码：229 / 234
页数：6
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