Alex Zunger

TL;DR: The mean-field theory of SRO is seen to qualitatively fail in describing fcc electrostatics, and electrostatic point-ion interactions lead to significant SRO correlations.

TL;DR: In this paper, the authors review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for material discovery (m3D) that integrate experimental feedback and compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.

TL;DR: In this paper, the effect of short-range atomic order on optical properties of random Al05Ga05As, Ga05In05P, and Al05In5As alloys was studied and it was shown that clustering can reduce the direct band gap by as much as 100 meV.

TL;DR: Quasiband crystal field method for calculating the electronic structure of localized defects in solids as discussed by the authors was used to calculate the electronic structures of localized defect in soloids. But this method is limited to solids.

TL;DR: In this article, a complete band-structure approach was proposed to predict that the electron effective mass in the ordering direction of Ga{sub 05}In{sub 5}P alloys increases with the degree of long-range order.