Phys. Rev. B 62, 4383–4388 (2000)Second-order k⋅p perturbation theory with Vanderbilt pseudopotentials and plane wavesReceived 2 February 2000; published in the issue dated 15 August 2000 The k⋅p expressions for the gradient and curvature (and hence effective masses) of electronic energy bands in reciprocal space are presented for calculations involving nonlocal and non-normconserving Vanderbilt ultrasoft pseudopotentials [D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)]. The expressions have been implemented, and comparison with numerically calculated gradients and curvatures show that they are practical, accurate, and useful in the calculation of electronic densities-of-states. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.62.4383
DOI:
10.1103/PhysRevB.62.4383
PACS:
71.20.-b, 71.15.-m, 71.15.Ap, 71.15.Hx
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