Alex Zunger

TL;DR: It is found that alloying with zinc blende sharply lowers the order-disorder transition temperature of the chalcopyrite, and while the equilibrium ground state corresponds to phase separation, a metastable long-range-ordered intermediate stannite-type compound ${\mathrm{CuInZn}}_{2}$${\ mathrm{Se}}_{4}$ is predicted.

TL;DR: In this paper, a prototype 2D-DQC optical experiment of a self-assembled InAs/GaAs dot is presented, which is based on a state-of-the-art many-body pseudopotential method for the calculation of the electronic structure and transition dipole matrix elements.

TL;DR: In this article, a first-principles theoretical approach is presented to calculate both cation and vacancy-ordering patterns at both zero and finite temperatures, which can be used to 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, a self-assembled quantum dot (QD) system consisting of the QD itself, the wetting layer and the matrix on a substrate was considered, and the electronic structure for various III-V material combinations was determined by atomistic empirical pseudopotential calculations.

TL;DR: In this paper, the authors show how calculations of the total energies of O(10) structures can be used instead to define a first-principles, multi-spin Ising Hamiltonian, whose ground state structures on a fixed lattice can be systematically searched using lattice theory methods.