Alex Zunger

TL;DR: A formalism for calculating the temperature-composition phase diagrams of isostructural solid alloys from a microscopic theory of electronic interactions, predicting that such alloys will disproportionate at low-temperature equilibrium into the binary constituents, but if disproportionation is kinetically inhibited, some special ordered phases will be thermodynamically stabler below a critical temperature than the disordered phase of the same composition.

TL;DR: First-principles total energy calculations reveal that equilibrium n-type doping is ultimately limited by the spontaneous formation of close-shell acceptor defects: the (3-)- charged cation vacancy in AlN, GaN, InP, and GaAs and the (1-)-charged DX center in AlAs, AlP and GaP.

TL;DR: Spin-polarized, self-consistent local-spin density total-energy and band-structure calculations have been performed for CdTe, antiferromagnetic MnTe in its NiAs structure, ferromagnetic (F) CdMnTe/sub 2/, and the hypothetical zinc-blende phase of Mn Te in the F and AF spin arrangements, finding the following.

TL;DR: The piezoelectric field turns out to be a rare example of a physical quantity for which the first-order and second-order contributions are of comparable magnitude.

TL;DR: In this paper, a detailed description of the complex perturbation of the lowest conduction band states induced by nitrogen substitution in GaAs was given, and the two principal physical effects were (i) a resonant impurity state ${a}_{1}(N)$ above the CONGESTION band minimum (important at ''impurity'' concentrations, $x\ensuremath{\sim}{10}^{17} {\mathrm{cm}}^{\ensure-math{-}3})$ and (ii) the creation of the new states