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Title: Density functional study of CaN mono and bilayer on Cu(001)

Abstract

Density functional - pseudopotential calculations are performed to provide first-principles insights into magnetic behaviour of bulk CaN and CaN monolayers on Cu(001) in the rock-salt (RS) and zinc-blende (ZB) structures. Our results indicate that both RS- and ZB-CaN exhibit half-metallic ferromagnetism originated from the incomplete 2p shell of the nitrogen ion. In contrast to the bulk CaN, the CaN monolayers on Cu(001) generally favor ZB structure. We argue that the more stable ZB-CaN thin films on Cu(001) are nonmagnetic, because of strong Cu-N bonding at the interface, while the less stable Ca terminated ZB-CaN thin films exhibit half-metallic ferromagnetism. The transition path between the high energy ferromagnetic and the stable nonmagnetic configurations of the ZB-CaN monolayer on Cu(001) are studied by using the nudged elastic band method. We observe a two stages transition and an activation barrier of about 1.18 eV in the minimum energy path of this transition.

Authors:
;  [1]
  1. Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22250819
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CALCIUM NITRIDES; DENSITY FUNCTIONAL METHOD; FERROMAGNETISM; INTERFACES; LAYERS; NITROGEN IONS; SALT DEPOSITS; THIN FILMS; ZINC SULFIDES

Citation Formats

Zahedifar, Maedeh, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, and Akbarzadeh, Hadi. Density functional study of CaN mono and bilayer on Cu(001). United States: N. p., 2014. Web. doi:10.1063/1.4861210.
Zahedifar, Maedeh, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, & Akbarzadeh, Hadi. Density functional study of CaN mono and bilayer on Cu(001). United States. https://doi.org/10.1063/1.4861210
Zahedifar, Maedeh, Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir, and Akbarzadeh, Hadi. 2014. "Density functional study of CaN mono and bilayer on Cu(001)". United States. https://doi.org/10.1063/1.4861210.
@article{osti_22250819,
title = {Density functional study of CaN mono and bilayer on Cu(001)},
author = {Zahedifar, Maedeh and Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir and Akbarzadeh, Hadi},
abstractNote = {Density functional - pseudopotential calculations are performed to provide first-principles insights into magnetic behaviour of bulk CaN and CaN monolayers on Cu(001) in the rock-salt (RS) and zinc-blende (ZB) structures. Our results indicate that both RS- and ZB-CaN exhibit half-metallic ferromagnetism originated from the incomplete 2p shell of the nitrogen ion. In contrast to the bulk CaN, the CaN monolayers on Cu(001) generally favor ZB structure. We argue that the more stable ZB-CaN thin films on Cu(001) are nonmagnetic, because of strong Cu-N bonding at the interface, while the less stable Ca terminated ZB-CaN thin films exhibit half-metallic ferromagnetism. The transition path between the high energy ferromagnetic and the stable nonmagnetic configurations of the ZB-CaN monolayer on Cu(001) are studied by using the nudged elastic band method. We observe a two stages transition and an activation barrier of about 1.18 eV in the minimum energy path of this transition.},
doi = {10.1063/1.4861210},
url = {https://www.osti.gov/biblio/22250819}, journal = {AIP Advances},
issn = {2158-3226},
number = 1,
volume = 4,
place = {United States},
year = {Wed Jan 15 00:00:00 EST 2014},
month = {Wed Jan 15 00:00:00 EST 2014}
}