Mathematics of Electronic Band Structure Calculations for Lattices with More Than One Atom Per Primitive Cell. Part II. Application to the Cu3Au Structure.
WATERVLIET ARSENAL N Y
Pagination or Media Count:
In the first report of the series the authors outlined a general procedure for the calculation of electronic band structures. In the present report it is shown how to apply this procedure to the Cu3Au structure. Unsymmetrized and symmetrized trial expansion functions are given and the appropriate integrals are constructed for both the Modified Plane Wave and the Modified Orthogonalized Plane Wave methods. A muffin-tin type potential is used. Diagonalization of the resultant matrices to obtain the final crystal energy levels is discussed. Brief comments are given concerning results of the application of the procedure to Cu3Au and LaSn3. Author
- Solid State Physics