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Publication

Title:Atomic basis sets for first-principles studies of Si nanowires
Authors:Dimpy Sharma, Hadi Hassanian Arefi, Giorgos Fagas, 2012
Abstract: Total energy and electronic structure calculations are performed within Density Functional Theory for silicon nanowires with hydrogen and hydroxyl surface termination and for doped silicon nanowires. The performance of numerical atomic orbital basissets on predicting the structural and electronic properties is evaluated using plane wave results as a reference. For studies of silicon nanowires, a good compromise between efficiency and accuracy is offered by optimised double zeta polarised basissets. This set yields total energy per atom converged within 0.1 meV and band structures that compare favourably to those generated by plane waves. Using a band structure analysis, it is found that conductivity predictions are much more sensitive to the basissets than estimates of the mean free path. Finally, optimised orbitals are transferable and can be used in more demanding realistic device simulations.
ICHEC Project:Electronic Properties of Oxidised Silicon Nanowires
URL: http://dx.doi.org/10.1016/j.comptc.2012.03.015
Status: Accepted

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