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Among the various codes available for DFT calculations, two codes are commercially available and can be used to model ELNES: i) Pseudopotential code CASTEP, which was developed in University of Cambridge [1 - 2] (www.accelrys.com/cerius2/castep.html) and ii) WIEN2k which was developed at the Vienna University of Technology [3 - 4] (www.wien2k.at.).
[1] Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., Joannopoulos, J.D., 1992. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (4), 1045 - 1097.
[2] Pickard, C.J., Payne, M.C., 1997. Ab initio EELS: beyond the fingerprint. In: Electron Microscopy and Analysis Group Conference EMAG97. IOP Publishing Ltd, pp. 179–182.
[3] Blaha, P., Schwarz, K., Sorantin, P., 1990. Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun. 59, 399–415.
[4] Hébert-Souche, C., Louf, P.-H., Blaha, P., Nelhiebel, M., Luitz, J., Schattschneider, P., Schwarz, K., Jouffrey, B., 2000. The orientation dependent simulation of ELNES. Ultramicroscopy 83 (1–2), 9–16.
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