Alex Zunger

TL;DR: In this article, the stability of ordered semiconductor alloys has been studied, using total energy pseudopotential calculations, and the ordered alloys are found to be stabilized with respect to disordered alloys via reduction of the internal strain and by chemical interactions.

TL;DR: In this paper, a set of crystal structures with randomly selected lattice vectors and site occupations is evolved through a sequence of generations in which a given number of structures of highest LDA energy are replaced by new ones obtained by the generational operations of mutation or mating, each new structure is locally relaxed to the nearest total energy minimum by using the ab initio atomic forces and stresses.

TL;DR: The conditions under which the band gaps of free standing and embedded semiconductor quantum dots are direct or indirect are discussed in this article, where the authors classified them into three categories: (i) free standing dots, (ii) dots embedded in a direct gap matrix, and (iii) dot embedded in an indirect gap matrix.

TL;DR: In this article, a selfconsistent one-electron model with broken symmetries (crystal orbitals are not constrained to be Bloch periodic) was proposed to describe core-ionization, core-exciton, and core-to-conduction-band transition energies in semiconductors.

TL;DR: Self-consistent solutions to such a constrained LDA problem reveal that the final hole state is sufficiently localized to trigger a self-interaction correction of 3--4 eV, needed to explain the discrepancy with experiment.