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DC Field | Value | Language |
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dc.contributor.author | Narasimhan, Shobhana | - |
dc.contributor.author | De Gironcoli, Stefano | - |
dc.date.accessioned | 2012-03-05T10:43:26Z | - |
dc.date.available | 2012-03-05T10:43:26Z | - |
dc.date.issued | 2003-01 | - |
dc.identifier | 0250-4707 | en_US |
dc.identifier.citation | Bulletin of Materials Science 26(1), 75-78 (2003) | en_US |
dc.identifier.uri | https://libjncir.jncasr.ac.in/xmlui/10572/550 | - |
dc.description | Open Access | en_US |
dc.description.abstract | As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals. We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation (GGA). Thermal effects are treated within the quasiharmonic approximation. We rind that the LDA and GGA errors for anharmonic quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature. We also obtain much closer agreement with experiment than earlier, more approximate calculations | en_US |
dc.description.sponsorship | 1. Indian Inst Sci, Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka India 2. Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy 3. Ist Nazl Fis Mat, I-34014 Trieste, Italy | en_US |
dc.description.uri | http://dx.doi.org/10.1007/BF02712790 | en_US |
dc.language.iso | en | en_US |
dc.publisher | Indian Academy of Sciences | en_US |
dc.rights | © 2003 Indian Academy of Sciences | en_US |
dc.subject | anharmonicity | en_US |
dc.subject | density functional theory | en_US |
dc.subject | exchange | en_US |
dc.subject | correlation | en_US |
dc.subject | copper | en_US |
dc.subject | Generalized Gradient Aproximation | en_US |
dc.subject | Lattice Dynamics | en_US |
dc.subject | Metals | en_US |
dc.title | Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu | en_US |
dc.type | Article | en_US |
Appears in Collections: | Research Articles (Shobhana Narasimhan) |
Files in This Item:
File | Description | Size | Format | |
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Sl No. 11 2003 Bull Mater Sci 26 75-78.pdf | 70.77 kB | Adobe PDF | View/Open |
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