Lawrence Berkeley National Laboratory
Holes
Electronic Structure
osti: 933104
United States. Department of Energy. Office of Basic Energy Sciences.
Dipole Moments
2007-07-26
Zhao, Zhengji
We present a novel linear scaling ab initio total energyelectronic structure calculation method, which is simple to implement,easily to parallelize, and produces essentially thesame results as thedirect ab initio method, while it could be thousands of times faster.Using this method, we have studied the dipole moments of CdSe quantumdots, and found both significant bulk and surface contributions. The bulkdipole contribution cannot simply be estimated from the bulk spontaneouspolarization value by a proportional volume factor. Instead it has ageometry dependent screening effect. The dipole moment also produces astrong internal electric field which induces a strong electron holeseparation.
Dipoles
36
Geometry
Journal Name: Physical Review B; Journal Volume: 77; Related Information: Journal Publication Date: 2008
Polarization
Electric Fields
Calculation Methods
A Linear Scaling Three Dimensional Fragment Method for Large ScaleElectronic Structure Calculations
rep-no: LBNL--63252
Linear Scaling 3D Fragments Large Scale Electronic Structureinternal Electric Field
grantno: DE-AC02-05CH11231
Quantum Dots Linear Scaling 3D Fragments Large Scale Electronic Structureinternal Electric Field
Meza, Juan
Wang, Lin-Wang
ark: ark:/67531/metadc893490