A Theoretical Study on Cerium- Nickel Intermetallic Compound

摘要

The structural, electronic and magnetic properties of Cerium-Nickel (Ce-Ni) are performed within the frame work of spin-polarized density functional theory. By employing first principles method the present compound is found to be stabilize in orthorhombic chromium boride (CrB) structure. The optimized value of muffin-tin radii (RMT) of Ce atom is 2.28 a.u. (atomic units) while the sphere size for Ni atom is 2.0 a.u. The spin polarized self consistent calculations with GGA+U scheme have been used to analyze electronic properties.The thermal and magnetic behaviour of the compound has also been studied at various temperature and pressure ranges.