Electronic structure of GdN: magnetic and structural properties
Abstract
The class of REN (RE=rare earth) materials has been of considerable theoretical and experimental interest due to their magnetic properties. Controversy still exists in GdN as to whether these materials are semiconducting or metallic and the nature of the magnetic ground state. We have studied GdN using LMTO-ASA, FP-LMTO, and LAPW calculations within LDA-DFT. A more proper treatment of the Gd 4f orbitals within LDA+U moves the Gd 4f away from the Fermi energy but cannot resolve whether the system is semiconducting or weakly semimetallic. However, a series of supercell calculations shows that the ground state configuration is ferromagnetic unlike most REN compounds, such as ErN, which are known to be antiferromagnetic.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2004
- Bibcode:
- 2004APS..MARD24011L