Analytic representation for first-principles pseudopotentials

Pui K. Lam, Marvin L. Cohen, and Alex Zunger
Phys. Rev. B 22, 1698 – Published 15 August 1980
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Abstract

The first-principles pseudopotentials developed by Zunger and Cohen are fit with a simple analytic form chosen to model the main physical properties of the potentials. The fitting parameters for the first three rows of the Periodic Table are presented, and the quality of the fit is discussed. The parameters reflect chemical trends of the elements. We find that a minimum of three parameters is required to reproduce the regularities of the Periodic Table. Application of these analytic potentials is also discussed.

  • Received 18 January 1980

DOI:https://doi.org/10.1103/PhysRevB.22.1698

©1980 American Physical Society

Authors & Affiliations

Pui K. Lam and Marvin L. Cohen

  • Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720

Alex Zunger

  • Solar Energy Research Institute, Golden, Colorado 80401

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Issue

Vol. 22, Iss. 4 — 15 August 1980

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