Damien J. Carter

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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)
Damien J. Carter,1,* Julian D. Gale,2 Bernard Delley,3 and Catherine Stampfl1 1School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia 2Nanochemistry Research Institute, Curtin University of Technology, GPO Box U1987, Perth 6845, Australia 3Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland Received 26 September 2007;(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)
The development of new functionals and methods to accurately describe van der Waals forces in density functional theory (DFT) has become popular in recent years, with the vast majority of studies assessing the accuracy of the energetics of collections of molecules, and to a lesser extent molecular crystalline systems. As the energies are a function of the(More)
Experimental and computational studies of the incorporation of hexacyanoferrate(ii), hexacyanocobaltate(iii), and hexacyanoferrate(iii) into potassium chloride crystals are described. The experimental results showed that the extent of incorporation follows the trend hexacyanoferrate(ii) hexacyanoferrate(iii)> hexacyanocobaltate(iii). Computational modelling(More)
By suppressing an undesirable surface Umklapp process, it is possible to resolve the two most occupied states (1Γ and 2Γ) in a buried two-dimensional electron gas (2DEG) in silicon. The 2DEG exists because of an atomically sharp profile of phosphorus dopants which have been formed beneath the Si(001) surface (a δ-layer). The energy separation, or valley(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)