FAST LMTO-CPA METHOD FOR ELECTRONIC-STRUCTURE CALCULATIONS OF DISORDERED ALLOYS - APPLICATION TO CU-NI AND CU-AU SYSTEMS

We introduce a new version of the linear-muffin-tin-orbital method for the coherent potential approximation (LMTO-CPA), which is based on a generalization of the LMTO Green function method for random alloys. The solution of the CPA equation and the Brillouin zone integration are performed simultaneously. A uniform k-point mesh is used for this purpose. The method is fully charge and CPA self-consistent. The method has been tested by electronic structure calculations for Cu-Ni alloys. The self-consistent spectra and charge transfer are also obtained for Cu-Au alloys, and the behavior of the Au 5d-band is investigated.