http://repository.iitr.ac.in/handle/123456789/26146| Title: | First principles determination of the model parameters in κ-(ET) 2Cu2(CN)3 |
| Authors: | Jeschke H.O. Kandpal, Hem Chandra Opahle I. Zhang Y.-Z. Valentí R. |
| Published in: | Physica B: Condensed Matter |
| Abstract: | We present a detailed study of the derivation of the Hubbard model parameters for κ-(ET)2Cu2(CN)3 in the framework of ab initio Density Functional Theory. We show that calculations with different (i) wavefunction basis, (ii) exchange correlation functionals and (iii) tight-binding models provide a reliable benchmark for the parameter values. We compare our results with available extended Hückel molecular orbital calculations and discuss its implications for the description of the properties of κ-(ET)2Cu2(CN)3. The electronic properties of κ-(ET)2Cu(SCN)2 are also briefly discussed. © 2010 Elsevier B.V. All rights reserved. |
| Citation: | Physica B: Condensed Matter (2010), 405(11 SUPPL.): S224-S228 |
| URI: | https://doi.org/10.1016/j.physb.2009.12.055 http://repository.iitr.ac.in/handle/123456789/26146 |
| Issue Date: | 2010 |
| Publisher: | Elsevier B.V. |
| Keywords: | Charge transfer salts Density Functional Theory Hubbard model Tight-binding |
| ISSN: | 9214526 |
| Author Scopus IDs: | 7004003904 57212972846 6602755587 52063915300 7005526301 |
| Author Affiliations: | Jeschke, H.O., Institutfür Theoretische Physik, Goethe-Universitat Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany Kandpal, H.C., IFW Dresden, P.O. Box 270016, D-01171 Dresden, Germany Opahle, I., Institutfür Theoretische Physik, Goethe-Universitat Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany Zhang, Y.-Z., Institutfür Theoretische Physik, Goethe-Universitat Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany Valentí, R., Institutfür Theoretische Physik, Goethe-Universitat Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany |
| Funding Details: | We would like to thank M. Lang, J. Müller, F. Pratt and J. Merino for very useful discussions. We thank the Deutsche Forschungsgemeinschaft for financial support through the SFB/TRR 49 and Emmy Noether programs and we would like to acknowledge support by the Frankfurt Center for Scientific Computing. Deutsche Forschungsgemeinschaft, DFG |
| Corresponding Author: | Valentí, R.; Institutfür Theoretische Physik, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany; email: valenti@itp.uni-frankfurt.de |
| Appears in Collections: | Conference Publications [CY] |
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