<i>Ab initio</i>calculation of the thermal properties of Cu: Performance of the LDA and GGA
<i>Ab initio</i>calculation of the thermal properties of Cu: Performance of the LDA and GGA
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 …