The electronic structure and total energy of ferromagnetic bcc iron have been determined theoretically as a function of lattice constant with our numerically very precise, full-potential, linearized-augmented-plane-wave method for three different choices of exchange-correlation functions. Results are presented for equilibrium lattice constant, bulk modulus, and magnetic moment. These results indicate that nonlocal corrections to exchange and correlation are required to local-spin-density-functional theory.
ASJC Scopus subject areas
- Condensed Matter Physics