A
Alex Zunger
Researcher at University of Colorado Boulder
Publications - 838
Citations - 85746
Alex Zunger is an academic researcher from University of Colorado Boulder. The author has contributed to research in topics: Band gap & Electronic structure. The author has an hindex of 128, co-authored 826 publications receiving 78798 citations. Previous affiliations of Alex Zunger include Tel Aviv University & University of Wisconsin-Madison.
Papers
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Journal ArticleDOI
Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure
TL;DR: Using a global space-group optimization (GSGO) approach that locates ground-state structures and stable stoichiometries from first-principles energy functionals by objectively starting from randomly selected lattice vectors and random atomic positions, the first alkali diazenide compound Na(n)N(2) is predicted, manifesting homopolar N-N bonds.
Book ChapterDOI
Pseudopotential theory of nanometer silicon quantum dots
Lin-Wang Wang,Alex Zunger +1 more
TL;DR: In this paper, the authors present a systematic approach to the study of the electronic structure of a thousand atom (nanometer scale) quantum structures using the empirical pseudopotential method to approximate the Hamiltonian and a plane wave basis to expand the wave functions.
Journal ArticleDOI
Point-charge electrostatics in disordered alloys
TL;DR: Generalizing the model to include a dependence of the charge on the atoms in the first three (two) shells in bcc (fcc) - rather than the first shell only - removes the fluctuations, in complete agreement with the LDA data.
Journal ArticleDOI
Electronic structure of [110] Si-Ge thin-layer superlattices
TL;DR: In this paper, first principles electronic structure calculations for SinGen superlattices (for n=4, 6, and 8) grown epitaxially on a (110) Si substrate reveal a nearly direct band gap (to within ≊ 0.04 eV for n = 4) despite the pronounced indirectness of its constituents.
Journal ArticleDOI
Altered reactivity and the emergence of ionic metal ordered structures in Li-Cs at high pressures.
Xiuwen Zhang,Alex Zunger +1 more
TL;DR: It is shown how pressure fundamentally alters the repulsive nature of the nonreactive Li-Cs mixture, converting it from strongly phase separating at ambient pressure to strongly long-range ordering at high pressures.