Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 368, Issue -, Pages 105-110Publisher
ELSEVIER
DOI: 10.1016/j.jmmm.2014.05.017
Keywords
Magnetism; Half-metal; DFT; bonding
Funding
- Conseil Regional d'Aquitaine
Ask authors/readers for more resources
Isoelectronic with CrO2, CrNF is proposed in silico based on ruffle derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO4-type, characterized by short covalent Cr-N and long ionic Cr-F distances. Like CrO2 it is a half-metallic ferromagnet with M=2 mu(B)/FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO2. The chemical bonding properties point to prevailing covalent Cr-N versus ionic Cr-F bonding. Different synthesis routes are examined. (C) 2014 Elsevier B.V. All rights reserved,
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available