217 citations · 787 across the 28 of their papers we have counts for
11 papers · 1 filter
Electronic properties of bismuth nanostructures
Christian König, James C. Greer, Stephen Fahy
The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes of the crystal structu…
Effect of strain and many-body corrections on the band inversions and topology of bismuth
Christian König, James C. Greer, Stephen Fahy
The electronic band structure of Bi is calculated using state of the art electronic structure methods, including density functional theory and GW quasiparticle approximatio…
Impact of stoichiometry and strain on GeSn alloys from first principles calculations
Conor O'Donnell, Alfonso Sanchez-Soares, Christopher A. Broderick +1
We calculate the electronic structure of germanium-tin (GeSn) binary alloys for using density functional theory (DFT). Relaxed alloys with semicondu…
Epitaxial Stabilisation of Alloys
Alfonso Sanchez-Soares, Conor O'Donnell, James C. Greer
The thermodynamic stability of germanium tin alloys is investigated across the composition range by applying density functional theory (DFT)…
Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
Christian König, Stephen Fahy, James C. Greer
The structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalen…
Electronic structure tuning via surface modification in semimetallic nanowires
Alfonso Sanchez-Soares, Conor O'Donnell, James C. Greer
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic -Sn are investigated by employing density functional theory and perturb…