211 citations · 677 across the 8 of their papers we have counts for
4 papers · 1 filter
Accurate calculation of polarization-related quantities in semiconductors
F. Bernardini, V. Fiorentini, D. Vanderbilt
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem,…
Stability of the Period-Doubled Core of the 90-degree Partial in Silicon
R. W. Nunes, David Vanderbilt
In a recent Letter [N. Lehto and S. Oberg, Phys. Rev. Lett. 80, 5568 (1998)], Lehto and Oberg investigated the effects of strain fields on the core structure of the 90-degree parti…
Atomic structure of dislocation kinks in silicon
R. W. Nunes, J. Bennetto, David Vanderbilt
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling de…
Ab initio shallow acceptor levels in gallium nitride
V. Fiorentini, F. Bernardini, A. Bosin +1
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy 0.06 eV); …