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Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA

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dc.contributor.author Narasimhan, Shobhana
dc.contributor.author de Gironcoli, Stefano
dc.date.accessioned 2012-02-21T11:14:56Z
dc.date.available 2012-02-21T11:14:56Z
dc.date.issued 2002-02-01
dc.identifier 1098-0121 en_US
dc.identifier.citation Physical Review B 65(6), 064302-(1-7) (2002) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/485
dc.description.abstract The thermal properties of bulk copper are investigated by performing ab initio density functional theory and density functional perturbation theory calculations and using the quasiharmonic approximation for the free energy. Using both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation potential, we compute the temperature dependence of the lattice constant, coefficient of thermal expansion, bulk modulus, pressure derivative of the bulk modulus, phonon frequencies, Gruneisen parameters, and the electronic and phonon contributions to the specific heats at constant volume and constant pressure. We obtain answers in closer agreement with experiment than those obtained from more approximate earlier treatments. The LDA and GGA errors in computing anharmonic quantities are significantly smaller than those in harmonic quantities, We argue that this should be a general feature and also argue that LDA and GGA errors should increase with temperature. en_US
dc.description.uri http://dx.doi.org/10.1103/PhysRevB.65.064302 en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights © 2002 American Physical Society en_US
dc.subject Generalized Gradient Approximation en_US
dc.subject Lattice-Dynamics en_US
dc.subject Metals en_US
dc.title Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA en_US
dc.type Article en_US


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