An Alternative APW Technique: Theory and Application to Copper
The variational formulation for the solution of the periodic potential problem has been known for some time1. Thus, the development of a new band structure method usually consists of creating a basis function set which has some convenient features. What is to be described here is a variant of the APW basis function set.
KeywordsEnergy Band Radial Function Secular Equation Augmented Plane Wave Single Particle Wave Function
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- 14.These are the same quantities defined to study the effects of the-warping of the muffin-tin potential. See ref. 8.Google Scholar