Effect of non-muffin-tin terms on the electronic structure of transition metals: Niobium
- 15 June 1976
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 13 (12), 5362-5372
- https://doi.org/10.1103/physrevb.13.5362
Abstract
The effect of removing the muffin-tin approximation in a relativistic-augmented-plane-wave calculation of the electronic structure of Nb is described. The most significant effect found is that two experimentally observed orbits occur in a fully non-muffin-tin relativistic calculation which are not present in the muffin-tin calculation. The procedure for constructing the potential in the required form and the modifications to the secular equation are explicitly described.Keywords
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