Electronic structure of ordered and disordered Pd3Fe
作者： S.K. Bose , J. Kudrnovsky , M. van Schilfgaarde , P. Blöchl , O. Jepsen
DOI: 10.1016/0304-8853(90)90201-Z
关键词: Bloch wave 、 Crystal structure 、 Density of states 、 Condensed matter physics 、 Ferromagnetism 、 Atomic orbital 、 Lattice (order) 、 Electronic structure 、 Magnetic moment 、 Materials science 、 Electronic, Optical and Magnetic Materials
摘要: Abstract We study the electronic structure of ferromagnetic Pd 3 Fe in ordered and disordered phases using Linear Muffin Tin Orbitals (LMTO) method. The is studied atomic sphere approximation (ASA) a basis s, p, d f orbitals combined correction included calculation. Self-consistent potential parameters from phase calculation are used for which LMTO-CPA method developed recently. Calculations performed with without relaxation lattice. relaxed-lattice takes into account, an approximate way, possible deviation ideal lattice due to difference sizes constituent atoms. calculated magnetic moments per sites alloy agrees well experimental value. Bloch spectral functions briefly discussed. This first application technique spin-polarized system.
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