Alex Zunger

TL;DR: In this article, a first-principles total energy theory was proposed to predict both cation and vacancy-ordering patterns at both zero and finite temperatures, which can search the entire configurational space to predict the lowest energy ground state structures, search for large voltage cathodes, explore metastable low-energy states, and extend their calculations to finite temperatures.

TL;DR: In this paper, the band structure and stability of two types of zinc-blende-based polytype series were studied using a first-principles generalized one-dimensional Ising model.

TL;DR: In this article, the authors use the tools of modern theory of nanostructures for examining the theoretical foundations of Carrier-Multiplication (CM) and Intermediate Band Solar Cell (IBSC) concepts.

TL;DR: In this paper, it is demonstrated that mean-field-like density functional theory (DFT) driven by molecular dynamics temperature evolution can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin-long-range order, and of a metallic paramagnetic (iii) as temperature rises.

TL;DR: In this paper, the effects of nitrogen alloyed III-V semiconductor compounds have been investigated in band gap engineering for specific applications such as solar cells and blue lasers, and the effects are exploited in band gaps for specific application such as photovoltaics and blue laser.