An energy-independent method of band-structure calculation for transition metals

摘要: The hybrid nearly-free-electron tight-binding first-principle schemes of Hubbard and Jacobs are investigated further, using the Korringa, Kohn Rostoker equations as starting point. An improved energy-independent model Hamiltonian is presented, which both more rapidly convergent in reciprocal lattice space much less sensitive to choice splitting parameter than that proposed recently by Dalton. validity approximations made then tested calculating band structures face-centred cubic copper iron from first principles. energy levels Burdick Wood found be reproduced with a root-mean-square accuracy better 0?01 ryd cases, use only 9 ? matrix. When used an empirical interpolation scheme, expressions derived here show explicitly how parameters describing hybridization overlap integrals may expressed terms two constants, namely 0 width resonance associated d bands.