Andreas Höglund

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant

C. W. M. Castleton,1,2,* A. Höglund,3 and S. Mirbt3 1Material Physics, Materials and Semiconductor Physics Laboratory, Royal Institute of Technology (KTH), Electrum 229, SE-16440 Kista, Sweden 2Department of Physical Electronics/Photonics, ITM, Mid Sweden University, SE-85170 Sundsvall, Sweden 3Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, SE-75121 Uppsala, Sweden Received 2 November 2005; published 25 January 2006

Density functional theory calculations of defect energies using supercells

Reliable calculations of defect properties may be obtained with density functional theory (DFT) using the supercell approximation. We systematically review the known sources of error and suggest ho ...

Controlling dopant solubility in semiconductor alloys

We consider the formation energies and stabilities of dopants in semiconductor alloys. We show that they are not bounded by the formation energies in the related pure materials. On the contrary, by tuning the alloy composition, dopant solubility can be increased significantly above that in the pure materials. Furthermore, it is not always necessary to carry out full defect calculations in alloy supercells, since good estimates of the formation energies at the most stable substitution sites can be obtained by calculating the formation energies in the various component pure materials, but strained to the lattice parameter of the alloy.