Electronic Structure and Ferromagnetic-Antiferromagnetic Transition in Cubic Perovskite-type Compound Mn 3 GaC

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 Mn 3 GaC, in order to provide the basis for understanding the origin of the FM–AFM transition of Mn 3 GaC. Total energies for both the FM and AFM states are calculated as a function of the unit cell volume and compared with each other. The stability of these magnetic ordered phases is discussed and pressure effects on magnetic properties are predicted.