49 citations · 98 across the 5 of their papers we have counts for
5 papers
Alane adsorption and dissociation on the Si(001) surface
Richard L. Smith, David R. Bowler
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms…
Generalized canonical purification for density matrix minimization
Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler
A Lagrangian formulation for the constrained search for the -representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which con…
Half-filled orbital and unconventional geometry of a common dopant in Si(001)
K. Iwaya, D. R. Bowler, V. Brazdova +6
The determining factor of the bulk properties of doped Si is the column rather than the row in the periodic table from which the dopants are drawn. It is unknown whether the basic…
An Efficient and Robust Technique for Achieving Self Consistency in Electronic Structure Calculations
D. R. Bowler, M. J. Gillan
Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a ref…
Small polaron formation in dangling-bond wires on the Si(001) surface
D. R. Bowler, A. J. Fisher
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The s…