TY - JOUR
T1 - Electrostatic condition for the termination of the opposite face of the slab in density functional theory simulations of semiconductor surfaces
AU - Krukowski, Stanisław
AU - Kempisty, Pawe
AU - Strk, Pawe
PY - 2009/7/6
Y1 - 2009/7/6
N2 - It is proved that in slab simulations of uniform semiconductor surfaces the electric field in the vacuum space should vanish. In standard approach this condition was achieved by introduction of the dipole correction [J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992)]. An effective and stable method of exact solution of Poisson equation, based on Laplace correction, which attains the zero field condition in the vacuum, is described. The dipole correction to the slab energy is removed. Additionally, a method of the control of electric field within the slab is introduced, applicable in direct simulations of Fermi level influence on the properties of semiconductor surfaces.
AB - It is proved that in slab simulations of uniform semiconductor surfaces the electric field in the vacuum space should vanish. In standard approach this condition was achieved by introduction of the dipole correction [J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992)]. An effective and stable method of exact solution of Poisson equation, based on Laplace correction, which attains the zero field condition in the vacuum, is described. The dipole correction to the slab energy is removed. Additionally, a method of the control of electric field within the slab is introduced, applicable in direct simulations of Fermi level influence on the properties of semiconductor surfaces.
UR - http://www.scopus.com/inward/record.url?scp=67649497877&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67649497877&partnerID=8YFLogxK
U2 - 10.1063/1.3130156
DO - 10.1063/1.3130156
M3 - Article
AN - SCOPUS:67649497877
VL - 105
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 11
M1 - 113701
ER -