Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 25, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/3/035601
Keywords
-
Categories
Funding
- Swedish Research Council (VR)
Ask authors/readers for more resources
The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr2GeC system have been studied by means of both generalized gradient approximation (GGA) and the C U corrected method (GGA C U). The effective U value has been computed within the augmented plane wave theoretical scheme by following the constrained density functional theory formalism of Anisimov and Gunnarsson (1991 Phys. Rev. B 45 7570-74). On the basis of our GGA C U calculations, a compensated antiferromagnetic spin ordering of Cr atoms has been found to be the ground-state solution for this material, where a Ge-mediated super-exchange coupling is responsible for an opposite spin distribution between the ABA stacked in-plane Cr-C networks. Structural properties have also been tested and found to be in good agreement with the available experimental data. Topological analysis of Fermi surfaces has been used to qualitatively address the electronic transport properties of Cr2GeC, and found an important asymmetrical carrier-type distribution within the hexagonal crystal lattice. We conclude that an appropriate description of the strongly correlated Cr d electrons is an essential issue for interpreting the material properties of this unusual Cr-based MAX phase.
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