Nowak H.J., Andersen O.K., Fujiwara T., Jepsen O., Vargas P.
The authors describe a method for performing density-functional calculations for topologically disordered condensed matter. This method combines the recursion, and the linear-muffin-tin-orbital (LMTO) methods, and uses the tight-binding representation. In the present version, the LMTO matrix elements are evaluated in the atomic-sphere approximation (ASA). Various levels of approximation for the ASA Hamiltonian, such as the two-center tight-binding one, are systematically derived and tested. The method is applied to crystalline BCC Fe and to amorphous Fe80B20. Charge self-consistency is only treated for the average Fe and the average B atoms. The Fe-B bonding is found to be covalent. A Stoner theory is derived and used to describe the ferromagnetism. The structures of their density of states for ferromagnetic Fe80B20 agree in detail with reliable photoemission data.
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