The total energy and the spin moments of YCo5 are calculated by using the FLAPW method as a function of volume. In contrast to the LMTO-ASA method, the FLAPW method gives the equilibrium volume which agrees with the observation. But, as to the volume dependences of the spin moments both the FLAPW and the LMTO-ASA methods give almost the same results. The orbital moments as well as the spin moments of YCo5 are studied by carrying out LMTO-ASA calculations with inclusion of the spin-orbit interaction. The results give the correct trend as to the magnitude of the spin and the orbital moments of Co atoms.
- Band structure calculation
- Intermetallic compounds