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We present a comprehensive first-principles investigation of the atomic and electronic structures of gallium nitride nanowires, and examine the dependence on nanowire diameter and shape. We consider nanowires in the ͓0001͔ growth direction, with diameters ranging from 8 to 35 Å, and investigate the influence of saturating the dangling bonds at the edges of(More)
Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus δ-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms.(More)
Dopant profiles in semiconductors are important for understanding nanoscale electronics. Highly conductive and extremely confined phosphorus doping profiles in silicon, known as Si:P δ-layers, are of particular interest for quantum computer applications, yet a quantitative measure of their electronic profile has been lacking. Using resonantly enhanced(More)
Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel material, a light emitting medium in silicon-integrated lasers, and a plasmonic conductor for bio-sensing. Common to(More)
Wind tunnel experiments on rehabilitation surfaces at Eneabba, Western Australia evaluated the techniques used by Associated Minerals Consolidated Ltd. (AMC) and Allied Eneabba Ltd. (AEL) to stabilize regions being revegetated following heavy mineral sand mining.Newly landscaped areas proved to be the most erodible, beginning to erode at 9 m sec(-1) and(More)
We investigate the performance of the vdW-DF functional of Dion et al. implemented in the SIESTA code. In particular, the S22 data set and several calixarene-based host-guest structures are examined to assess the performance of the functional. The binding energy error statistics for the S22 data set reveal that the vdW-DF functional performs very well when(More)
Atom implantation in graphene or graphene nanoribbons offers a rich opportunity to tune the material structure and functional properties. In this study, zigzag graphene nanoribbons with Ti or Sn adatoms stabilised on a double carbon vacancy site are theoretically studied to investigate their sensitivity to sulfur-containing gases (H2S and SO2). Due to the(More)
We present an ab initio molecular dynamics study of bare and hydrated (101) surfaces of KDP. We examine the dynamical nature of the hydrogen bonding in the high and low temperature phases of bulk KDP and find evidence to support the theory that hydrogen atoms oscillate between two off-center positions in the high-temperature phase. We report the(More)
Structures of the α and β phases of resorcinol, a major commodity chemical in the pharmaceutical, agrichemical, and polymer industries, were the first polymorphic pair of molecular crystals solved by X-ray analysis. It was recently stated that "no additional phases can be found under atmospheric conditions" (Druzbicki, K. et al. J. Phys. Chem. B 2015, 119,(More)
We have used density functional calculations to examine the (101) surfaces of KDP, under vacuum, nitrogen, and aqueous conditions, and these simulations are found to agree well with nanoscale experimental studies demonstrating that the density functional calculations are providing a good description of the surfaces of this complex inorganic salt.