Calculation of electronic structure of ordered and disordered binary (AB) alloys using the LMTO parameters for pure A and B components.

Bose S.K., Kudrnovsky J., Jepsen O., Andersen O.K.

The authors discuss how, in the linear-muffin-tin orbitals (LMTO) method, the potential parameters for an intermetallic compound can be estimated from those of the constituents. For ordered alloys they illustrate the scheme by comparing the electronic density of states (DOS) obtained in self-consistent calculations with that obtained with the potential parameters transferred from the pure components. Several examples are discussed. They discuss how the scheme can be used in performing almost self-consistent calculations for disordered alloys, and present some results obtained by using this scheme with the LMTO-CPA (coherent potential approximation) method.

High-Temperature Ordered Intermetallic Alloys IV. Symposium Editor(s): Johnson, L.A.; Pope, D.P.; Stiegler, J.O. Pittsburgh, PA, USA: Mater. Res. Soc, 1991. p.25-30 of xix+1082 pp. 6 refs. Conference: Boston, MA, USA, 27-30 Nov 1990 Sponsor(s): Air Force Office Sci. Res.; General Electric Aircraft Engines; Martin Marietta Energy Syst.

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