175 citations · 307 across the 6 of their papers we have counts for
6 papers
Atomic step disorder on polycrystalline surfaces leads to spatially inhomogeneous work functions
Morgann Berg, Sean W. Smith, David A. Scrymgeour +11
Structural disorder causes materials surface electronic properties, e.g. work function () to vary spatially, yet it is challenging to prove exact causal relationships to underly…
The impact of stochastic incorporation on atomic-precision Si:P arrays
Jeffrey A. Ivie, Quinn Campbell, Justin C. Koepke +9
Scanning tunneling microscope lithography can be used to create nanoelectronic devices in which dopant atoms are precisely positioned in a Si lattice within 1 nm of a target…
Accurate numerical integration of an electron exchange hole with a screened Coulomb interaction
Jonathan E. Moussa, Peter A. Schultz
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exc…
Simulation and modeling of the electronic structure of GaAs damage clusters
Jonathan E. Moussa, Stephen M. Foiles, Peter A. Schultz
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are s…
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
Jonathan E. Moussa, Peter A. Schultz, James R. Chelikowsky
The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE),…
Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields
Kevin Leung, Susan B. Rempe, Peter A. Schultz +4
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculat…