58 citations · 142 across the 8 of their papers we have counts for
6 papers
Coexisting Large and Small Polarons in Photoexcited CeO
Valentina Mazzotti, Eleonora Spurio, Nicolas Delnour +5
Time-resolved terahertz (THz) spectroscopy is used to probe polaron formation in CeO. The ultrafast THz photoconductivity is dominated by contributions from large hole and smal…
Electrical Stressing Induced Monolayer Vacancy Island Growth on TiSe2
Husong Zheng, Salvador Valtierra, Nana Ofori-Opoku +5
To ensure the practical application of atomically thin transition metal dichalcogenides, it is essential to characterize their structural stability under external stimuli such as e…
Improving LiO conductance via polaron preemption: an \textit{ab initio} study of Si doping
Vladimir Timoshevskii, Zimin Feng, Kirk Bevan +1
We report on \textit{ab initio} electronic structure simulations of LiO, where 1.6% of lithium atoms are substituted by silicon. It is demonstrated that this leads to the f…
Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance
K. H. Bevan, Tony Low, H. Guo
In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesiu…
Incoherent Transport through Molecules on Silicon in the vicinity of a Dangling Bond
Hassan Raza, Kirk H. Bevan, Diego Kienle
We theoretically study the effect of a localized unpaired dangling bond (DB) on occupied molecular orbital conduction through a styrene molecule bonded to a n++ H:Si(001)-(2x1) sur…
Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon
Diego Kienle, Jorge I. Cerda, Kirk H. Bevan +3
In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its ele…