Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the
research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate …

First-principles calculations have evolved from mere aids in explaining and supporting
experiments to powerful tools for predicting new materials and their properties. In the first …

Identifying and designing physical systems for use as qubits, the basic units of quantum
information, are critical steps in the development of a quantum computer. Among the …

We have performed a comprehensive first-principles investigation of native point defects in
ZnO based on density functional theory within the local density approximation (LDA) as well …

Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …

ZnO typifies a class of materials that can be doped via native defects in only one way: either
n type or p type. We explain this asymmetry in ZnO via a study of its intrinsic defect physics …

We studied the defect physics in CuInSe 2, a prototype chalcopyrite semiconductor. We
showed that (i) it takes much less energy to form a Cu vacancy in CuInSe 2 than to form …

The characterization of native point defects in ZnO is still a question of debate. For example,
experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the …

Using first-principles band structure methods we studied the general chemical trends of
defect formation in II-VI semiconductors. We systematically calculated the formation energies …