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Lithium energy-band structure calculations using ab initio pseudopotentials

O'Keefe, Patricia M. and Goddard, William A., III (1969) Lithium energy-band structure calculations using ab initio pseudopotentials. Physical Review, 180 (3). pp. 747-749. ISSN 0031-899X. http://resolver.caltech.edu/CaltechAUTHORS:OKEpr69

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Abstract

A recently suggested method for constructing ab initio pseudopotentials has been applied to Li and used to calculate the energies at high-symmetry points of the Brillouin zone for lithium metal. This potential is unique, local, and Hermitian and is much weaker than the Hartree-Fock potential. As a result of the weakness of the potential, the conduction-band orbitals are smooth in the core regions, and plane-wave expansions are found to converge rapidly. (There is no restriction that the conduction orbitals be made orthogonal to the core orbitals.) The lowest energy band has character similar to the band obtained from orthogonalized planes-wave calculations using the Seitz empirical potential.


Item Type:Article
Additional Information:©1969 The American Physical Society. Received 7 October 1968. Partially supported by Grant No. GP-6965 from the National Science Foundation. [PMO'K was a] NDEA Fellow. [WAG, III was an] Alfred P. Sloan Research Fellow.
Record Number:CaltechAUTHORS:OKEpr69
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:OKEpr69
Alternative URL:http://dx.doi.org/10.1103/PhysRev.180.747
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5011
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Sep 2006
Last Modified:26 Dec 2012 09:03

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