Reproducibility in density functional theory calculations of solids

K Lejaeghere, G Bihlmayer, T Björkman, P Blaha… - Science, 2016 - science.org
INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

Atomically precise placement of single dopants in Si

SR Schofield, NJ Curson, MY Simmons, FJ Rueß… - Physical review …, 2003 - APS
We demonstrate the controlled incorporation of P dopant atoms in Si (001), presenting a
new path toward the creation of atomic-scale electronic devices. We present a detailed study …

Reaction paths of phosphine dissociation on silicon (001)

O Warschkow, NJ Curson, SR Schofield… - The Journal of …, 2016 - pubs.aip.org
Using density functional theory and guided by extensive scanning tunneling microscopy
(STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH …

Thermal dissociation and desorption of on Si(001): A reinterpretation of spectroscopic data

HF Wilson, O Warschkow, NA Marks, NJ Curson… - Physical Review B …, 2006 - APS
It was recently shown that low-coverage PH 3 dosing of the Si (001) surface is fully
dissociative at room temperature with PH 2+ H, PH+ 2 H, and P+ 3 H as intermediate …

Phosphine dissociation on the Si (001) surface

HF Wilson, O Warschkow, NA Marks, SR Schofield… - Physical review …, 2004 - APS
Density functional calculations are performed to identify features observed in STM
experiments after phosphine (PH 3) dosing of the Si (001) surface. On the basis of a …

Phosphine adsorption and dissociation on the Si(001) surface: An ab initio survey of structures

O Warschkow, HF Wilson, NA Marks, SR Schofield… - Physical Review B …, 2005 - APS
We report a comprehensive ab initio survey of possible dissociation intermediates of
phosphine (PH 3) on the Si (001) surface. We assign three scanning tunneling microscopy …

An RDS, LEED, and STM study of MOCVD-prepared Si (1 0 0) surfaces

T Hannappel, WE McMahon, JM Olson - Journal of crystal growth, 2004 - Elsevier
Clean, As-and P-terminated Si (100) surfaces were prepared with H2 carrier gas and AsH3
and PH3 as precursors in an MOCVD chamber. Reflectance difference spectra (RDS) were …

Phosphine dissociation and diffusion on Si (001) observed at the atomic scale

SR Schofield, NJ Curson, O Warschkow… - The Journal of …, 2006 - ACS Publications
A detailed atomic-resolution scanning tunneling microscopy (STM) and density functional
theory study of the adsorption, dissociation, and surface diffusion of phosphine (PH3) on Si …

Diffusion pathways of phosphorus atoms on silicon (001)

JM Bennett, O Warschkow, NA Marks… - Physical Review B …, 2009 - APS
Using density-functional theory and a combination of growing string and dimer method
transition state searches, we investigate the interaction of phosphorus atoms with the silicon …

Comparative study of the adsorption of C2H4 on the Si (001) and Ge (001) surfaces

R Miotto, AC Ferraz, GP Srivastava - Surface science, 2002 - Elsevier
Using a first-principles pseudopotential method we have compared the interaction
processes involved in the adsorption of ethylene on the silicon and germanium surfaces. We …