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Practical method for highly accurate large-scale surface calculationsAn accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell.
Document ID
19860056357
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Fernando, G. W.
(West Virginia Univ. Morgantown, VA, United States)
Cooper, B. R.
(West Virginia, University Morgantown, United States)
Ramana, M. V.
(NASA Langley Research Center Hampton, VA, United States)
Krakauer, H.
(College of William and Mary Williamsburg, VA, United States)
Ma, C. Q.
(AT&T Bell Laboratories Allenton, PA, United States)
Date Acquired
August 12, 2013
Publication Date
May 26, 1986
Publication Information
Publication: Physical Review Letters
Volume: 56
ISSN: 0031-9007
Subject Category
Solid-State Physics
Accession Number
86A41095
Funding Number(s)
CONTRACT_GRANT: NSF DMR-84-16046
Distribution Limits
Public
Copyright
Other

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