Rahaman, Moshiour ; Ganguly, Shreemoyee ; Samal, Prasanjit ; Harbola, Manoj Kumar ; Saha-Dasgupta, Tanusri ; Mookerjee, Abhijit (2009) A local-density approximation for the exchange energy functional for excited states: the band-gap problem Physica B: Condensed Matter, 404 (8-11). pp. 1137-1142. ISSN 0921-4526
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.physb.2008.11.074
Abstract
We present excited-state density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited-state exchange-correlation functional, we use a simple local-density approximation (LDA) like functional and it gives the result which is very close to experimental results. The linear muffin-tin potential is used to solve the self-consistent Kohn-Sham equation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Excited-state Density Functionals; Band Gaps |
| ID Code: | 65084 |
| Deposited On: | 15 Oct 2011 12:02 |
| Last Modified: | 15 Oct 2011 12:02 |
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