Alex Zunger

TL;DR: It is shown that spin-polarized electronic structure calculations are crucial for predicting the correct $T\phantom{\rule{0ex}{0ex}}0$ crystal structures for ${Pd}}_{3}X$ and ${Pt}X-X compounds.

TL;DR: This work applies the self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon and finds a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized ${sp}}^{3}$ hybrid orbitals of the surrounding silicon atoms.

TL;DR: In this paper, the effect of short-range atomic order on the optical properties of random Al(0.5)Ga(0.,5)As, Ga(0,5)In( 0.5), P, and As alloys was studied and it was shown that clustering can reduce the direct band gap by as much as 100 meV.

TL;DR: In this article, a unique structural anomaly of pure MnN, in which local density calculations fail to predict the experimentally observed distorted rocksalt as the ground-state structure, is resolved under the GGA+U$ and B3LYP formalisms.

TL;DR: In this article, the authors discuss the physical origin of the previously predicted quantum-size-induced electronic transitions in spherical GaAs quantum dots and use atomistic pseudopotential calculations to distinguish two types of direct/indirect transitions: (i) in freestanding GaAs dots, the conduction-band minimum changes from $\ensuremath{\Gamma}$-like to $X$ -like as the radius of the dot is reduced below 1.6 nm.