Density functional study of CaN monolayer on Si(001)

被引：0
|
作者：
Asr, Maryam Saati [1 ]
Zahedifar, Maedeh [1 ]
Hashemifar, S. Jayad [1 ]
Akbarzadeh, Hadi [1 ]
机构：
[1] Isfahan Univ Technol, Dept Phys, Esfahan 8415683111, Iran
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2016年 / 397卷
关键词：
p orbital magnetization; CaN; half-metal; NEB; monolayer; HALF-METALLIC FERROMAGNETISM; ROCK-SALT; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES; SR; BA;
D O I：
10.1016/j.jmmm.2015.08.069
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, the first-principles computations are performed to study the structural and magnetic properties of CaN/Si(001) interface. Bulk CaN in the zinc-blonde (ZB) structure is argued to be an ionic magnetic compound with a total spin moment of 1 mu(B) per formula unit, originated from the p electrons of N ions. Various interface configurations of a ZB CaN monolayer on Si (001) surface are investigated and the lowest energy and the highest spin polarized interfaces are extracted. Then the minimum energy path between the lowest energy and the highest spin polarized interfaces are calculated by using the nudged elastic band method and it is argued that both these systems are unstable toward a nonmagnetic interface with a rock-salt arrangement of Ca and N atoms. (C) 2015 Elsevier B.V. All rights reserved.
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收藏
页码：260 / 265
页数：6
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