Pseudopotentials for the 3d transition-metal elements

Published

Journal Article

As an extension of recent work by Bachelet, Hamann, and Schlater, high-quality transferable norm-conserving pseudopotentials are derived for the 3d transition-metal elements Sc21 through Cu29. As a new feature the nonlinear exchange and correlation interaction between valence electrons is treated explicitly which allows the potentials to be used for spin-polarized calculations. The numerical pseudopotentials are fit to a small set of analytic functions which are convenient for a variety of wave-function representations. The quality of the fits and the transferability of the new pseudopotentials to strongly spin-polarized excited states are excellent as test results show. A complete table of the fitted pseudopotentials is presented. © 1983 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Greenside, HS; Schlater, M

Published Date

  • January 1, 1983

Published In

Volume / Issue

  • 28 / 2

Start / End Page

  • 535 - 543

International Standard Serial Number (ISSN)

  • 0163-1829

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.28.535

Citation Source

  • Scopus