Local pseudopotential theory for transition metals

Th. Starkloff and J. D. Joannopoulos
Phys. Rev. B 16, 5212 – Published 15 December 1977
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Abstract

A simple local-pseudopotential formalism capable of describing d-band metals is introduced. The theory involves a straightforward method for generating a local pseudopotential for both valence and outermost-core-shell electrons. Niobium is used as a prototype to demonstrate the applicability of this method. Excellent agreement with nonlocal self-consistent pseudopotential and augmented-plane-wave band structures is obtained using a modest number of plane waves. The electronic density of states and core 4p absorption spectra are calculated. Two regions of distinctly different electronic character in the density of states could be demonstrated.

  • Received 28 June 1977

DOI:https://doi.org/10.1103/PhysRevB.16.5212

©1977 American Physical Society

Authors & Affiliations

Th. Starkloff* and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

  • *Supported in part by the Fulbright Foundation (West Germany).
  • Supported in part by the Alfred P. Sloan Foundation.

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Vol. 16, Iss. 12 — 15 December 1977

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