First-principles band structure calculations are performed by using a self-consistent linearized augmented-plane-wave (LAPW) method for the non-magnetic, ferromagnetic (FM) and antiferromagnetic (AFM) states of Mn3GaC, in orderto provide the basis for understanding the origin of the FM-AFM transition of Mn3GaC. Total energies for both the FMand AFM states are calculated as a function of the unit cell volume and compared with each other. The stability of thesemagnetic ordered phases is discussed and pressure effects on magnetic properties are predicted.
- Electronic band structure
- Ferromagnetic-antiferromagnetic transition
- LAPW method
- Total energy