Some Notes on a Modified OPW Method
A brief description of a modification of the standard OPW method is given. This modification was used by Gray and Brown for Cu3Au and is essentially the same as that of Deegan and Twose. A comparison of standard OPW and the modified version as applied to three selected irreducible representations of Cu is discussed in detail. Results of a similar comparison for LaSn3 are discussed briefly. For the two crystals chosen, standard OPW was found to be reasonably good for LaSn3 but inadequate for Cu whereas MOPW was quite adequate for both.
KeywordsPlane Wave Irreducible Representation Atomic Function Atomic Potential Valence Function
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- 1.John C. Slater, Quantum Theory of Molecules and Solids — Vol. 2, Symmetry and Energy Bands in Crystals (McGraw-Hill, Inc., New York, 1965), In particular, Sec. 8–4Google Scholar
- 5.M.I, Chodorow, Ph.D. Thesis, MIT (1939), (unpublished).Google Scholar
- 10.LaSn3 was picked for convenience: One of us (D.M.G.) is presently calculating the band structure of this crystal.Google Scholar
- 11.The factor 2π/a is omitted here. For Cu, a is taken as 6.83113 Bohr radii.Google Scholar
- 12.The symbols for the irreducible representations are those of L,P, Bouckaert, R, Smoluchowski, and E. Wigner, Phys, Rev, 50, 58 (1936).Google Scholar
- 14.F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1943 ).Google Scholar
- 15.D.M. Gray, Watervliet Arsenal Technical Report, WVT-7005 (1970).Google Scholar
- 17.D.G. Shankland, private communication.Google Scholar
- 18.See the paper in this report by R.A. Faulkner.Google Scholar
- 19.Frank A. Butler (private communication).Google Scholar