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Ab initio calculation of tight-binding parameters [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 1997.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
15 pages : digital, PDF file
Additional Creators
Lawrence Livermore National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We calculate ab initio values of tight-binding parameters for the f- electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.
Report Numbers
E 1.99:ucrl-jc--127710
E 1.99: conf-971201--
conf-971201--
ucrl-jc--127710
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
12/01/1997.
"ucrl-jc--127710"
" conf-971201--"
"DE98057442"
"DP0101031"
1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997.
McMahan, A.K.; Klepeis, J.E.
Funding Information
W-7405-ENG-48
View MARC record | catkey: 14450496