First-principles studies on magnetic properties of freestanding CrB2 films

DOI

10.2991/ameii-16.2016.131How to use a DOI?

Keywords

CrB2 film, first-principles, electronic structure, magnetism, Mulliken population

Abstract

Atomic and electronic structures of CrB2 (0001) freestanding ultrathin films are investigated using first-principles total energy plane-wave pseudopotential method based on density functional theory. The slab models are simulated for both Cr termination and B termination with different slab thickness. For both terminations, the interlayer spacings are contracted in most of the interlayer region. The outermost interlayer contraction of Cr-terminated films is quite large, while the B-terminated films' is relatively small. Moreover, we found that the magnetism of CrB2 is stable for the models with different slab thickness. It suggests that changing of slab thickness does not significantly influence the magnetic properties of CrB2 thin films. The stable magnetism of ultrathin CrB2 film with slab thickness of three atomic layers also indicates that it may be meaningful and useful for spintronic applications in forms of films and layers.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Download article (PDF)

TY  - CONF
AU  - Hui Zhao
AU  - Yan Zhao
AU  - Yining Zhang
AU  - Qian Han
PY  - 2016/04
DA  - 2016/04
TI  - First-principles studies on magnetic properties of freestanding CrB2 films
BT  - Proceedings of the 2nd International Conference on Advances in Mechanical Engineering and Industrial Informatics (AMEII 2016)
PB  - Atlantis Press
SP  - 661
EP  - 668
SN  - 2352-5401
UR  - https://doi.org/10.2991/ameii-16.2016.131
DO  - 10.2991/ameii-16.2016.131
ID  - Zhao2016/04
ER  -