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Publications Influence

Self-interaction correction to density-functional approximations for many-electron systems

exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron… Expand

12,735 211- PDF

Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effects

Self-assembled quantum dots are often modeled by continuum models seffective mass or k ·pd that assume the symmetry of the dot to be that of its overall geometric shape. Lens-shaped or conical dots… Expand

174 13- PDF

Origins of coexistence of conductivity and transparency in SnO(2).

SnO2 is a prototype "transparent conductor," exhibiting the contradictory properties of high metallic conductivity due to massive structural nonstoichiometry with nearly complete, insulator-like… Expand

676 11- PDF

Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors

Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibit… Expand

446 10- PDF

Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO

- S. Zhang, Su-Huai Wei, A. Zunger
- Physics
- 31 January 2001

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,… Expand

1,518 9- PDF

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

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 approximation… Expand

664 9- PDF

Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex

We investigate theoretically light- and bias-induced metastabilities in Cu(In,Ga)Se2 (CIGS) based solar cells, suggesting the Se–Cu divacancy complex (VSe-VCu) as the source of this hitherto puzzling… Expand

236 8- PDF

Self-assembled quantum dots in a nanowire system for quantum photonics.

- M. Heiss, Y. Fontana, +16 authors A. Fontcuberta i Morral
- Materials Science, Medicine
- Nature materials
- 1 May 2013

Quantum dots embedded within nanowires represent one of the most promising technologies for applications in quantum photonics. Whereas the top-down fabrication of such structures remains a… Expand

279 7- PDF

Origins of the p-Type Nature and Cation Deficiency in Cu2O and Related Materials

- Hannes Raebiger, S. Lany, A. Zunger
- Materials Science
- 16 July 2007

While most of crystalline wide gap oxides are both stoichiometric and insulating, a handful of them including ZnO and In{sub 2}O{sub 3} are naturally anion-deficient and electron conductors. Even… Expand

316 7- PDF

Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends

We have studied systematically the chemical trends of the band-gap pressure coefficients of all group IV, III-V, and II-VI semiconductors using first-principles band-structure method. We have also… Expand

429 7- PDF