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

@article{Narasimhan2002AbIC, title={Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA}, author={Shobhana Narasimhan and Stefano de Gironcoli}, journal={Physical Review B}, year={2002}, volume={65}, pages={064302} }

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…

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These are a set of notes I have made, based on lectures given by M.Moore at the University of Manchester Jan-June ’08. Please e-mail me with any comments/corrections: jap@watering.co.uk.

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