Abstract
We present a systematic study of the convergence with the supercell size of the defect formation energy of a substitutional Al impurity in a Si nanowire within density-functional theory. We discuss the case of neutral and charged impurities, highlighting the importance, in the presence of ionized defects and periodic boundary conditions, of including a Madelung-like correction to the total energy in order to get correct results, which cannot be obtained by the simple use of a large vacuum buffer layer or an extrapolation thereof. © 2010 The American Physical Society.
Original language | English |
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Article number | 235304 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 81 |
DOIs | |
Publication status | Published - 3 Jun 2010 |