Alex Zunger

TL;DR: In this article, it was shown that the valence-band maximum (VBM) of BAs is significantly higher than that of AlAs, despite the much smaller bond length of bAs, and the VBM of GaAs is only slightly higher than in BAs.

TL;DR: In this article, the correlation between multivalency and the electronic properties of new functional semiconductor materials was investigated, and the performance of such materials may be affected by those skeleton elements transitioning from one oxidation state to another in response to charge-altering perturbations such as illumination or doping.

TL;DR: In this article, a variational approach for obtaining the minimum of the density-functional total energy is developed by the application of the variational method to the effective potential rather than to wave functions.

TL;DR: In this paper, a self-consistent numerical basis set (non-muffin-tin) linear-combination-of-atomic-orbitals (LDF) method was used to model the ionic ionic solid LiF.

TL;DR: Experimental synthesis of TaCoSn, the first ternary in the Ta-Co-Sn system, confirmed its predicted zincblende-derived crystal structure and demonstrated how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods.