A stable half-metallic ferromagnetic material SrNiO3: a prediction from first principles

DOI

10.2991/meic-14.2014.167How to use a DOI?

Keywords

SrNiO3;First principles; Ferromagnetic; Half-metalic; Density of states

Abstract

Generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method within the framework of density functional theory (DFT) is used to investigate the electronic structure of SrNiO3. A series of on-site interaction U (J = 0.3 eV) values are employed in the calculations to investigate density of states (DOS) and local magnetic of Ni. We find that the ground state of SrNiO3 always keeps a stable ferromagnetic state (FM), and presents half-metallic property when U is larger than 3.0eV. The majority spin band cross the Fermi level, showing a metallic property, while a robust band gap appears around the Fermi level in the minority spin band, showing a insulating behavior. The different behaviors of majority spin and minority spin show that the material is suitable for spin filtering. Our work provides important guidance for fabricating cubic SrNiO3 and nickel-doped cubic oxides, experimentally.

Copyright

© 2014, 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/).

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TY  - CONF
AU  - Gaoyuan Chen
AU  - Chengmin Dai
AU  - Chunlan Ma
PY  - 2014/11
DA  - 2014/11
TI  - A stable half-metallic ferromagnetic material SrNiO3: a prediction from first principles
BT  - Proceedings of the 2014 International Conference on Mechatronics, Electronic, Industrial and Control Engineering
PB  - Atlantis Press
SP  - 746
EP  - 749
SN  - 2352-5401
UR  - https://doi.org/10.2991/meic-14.2014.167
DO  - 10.2991/meic-14.2014.167
ID  - Chen2014/11
ER  -