Andersen, O. K. ; Saha-Dasgupta, T. ; Ezhov, S. (2003) Third-generation muffin-tin orbitals Bulletin of Materials Science, 26 (1). pp. 19-26. ISSN 0250-4707
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Official URL: http://www.ias.ac.in/matersci/bmsjan2003/Bms3865.p...
Related URL: http://dx.doi.org/10.1007/BF02712783
Abstract
By the example of sp3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp3d10,sp3, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Band Structure; Density Functional; LMTO; Wannier Functions |
| ID Code: | 65145 |
| Deposited On: | 15 Oct 2011 11:55 |
| Last Modified: | 18 May 2016 13:16 |
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