Electronic and magnetic properties of intermetallic compound YCo5

The electronic and magnetic properties of the intermetallic compound YCo5 have been studied using density functional theory with the local spin density approximation. The calculated magnetic moments of Y, Co(2c) and Co(3g) are -0.61, 1.68 and 2.04 μB, respectively, and the total magnetic moment is about 8.87 μB per formula unit, which agrees well with the previous experimental results. The dependence of the magnetic moments of Y, Co(2c) and Co(3g) on the lattice spacing has been investigated. The local electronic structure of Y, Co(2c) and Co(3g) are discussed in detail. The local magnetic susceptibilities of Y, Co(2c) and Co(3g) are calculated. Based on our results, YCo5 was found to have characteristic of a strong ferromagnet. (orig.)