Scheme for an ab initio real-space calculation of the electronic structure in large disordered systems

Abstract

A scheme of real-space calculation from first principles is developed for electronic structures in large disordered systems by combining the tight-binding linear-muffin-tin-orbital method with the forced-oscillator method. The scheme has the following advantages: (1) the electronic structure can be calculated self-consistently in large disordered systems of several thousands of atoms in a reasonable amount of computer time, which is linearly proportional to the system size; (2) the calculation can be performed exclusively within a particular energy range; (3) the energy resolution of the resultant electronic structure can be controlled explicitly. We show examples of the method applied to bcc and amorphous pure Fe systems. © 1994 The American Physical Society.