Abstract
A fast linearized method for electronic-structure calculations is introduced and shown to be applicable to disordered alloys and a variety of other systems. The method allows a full-potential solution to the local-density-approximation equations for both ordered and substitutional alloys. The method was used for the challenging problems of evaluating the elastic constants and the relaxation around impurities. As a demonstration of the applicability of the method for more open structures, the vibrational frequencies of doped fullerenes were successfully calculated.
- Received 19 September 1994
DOI:https://doi.org/10.1103/PhysRevB.51.1918
©1995 American Physical Society