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

  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},
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… 
Ab initio study of thermodynamic properties of bulk zinc-blende CdS: Comparing the LDA and GGA
In the present study, we have investigated the phonon and thermodynamic properties of bulk zinc-blende CdS by first-principle calculations within the density functional theory (DFT) and the density
Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu
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
Thermal Properties of the FCC Al3Zr : First-Principles Study
Ab inito density functional theory (DFT) and density function perturbation theory (DFPT) have been applied to investigate the thermal properties of the face-center-cubic (fcc) Al3Zr alloy over a wide
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
Thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir) have been studied using density-functional theory in combination with the quasiharmonic approximation.
Thermal properties of UO2 with a non-local exchange-correlation pressure correction: a systematic first principles DFT + U study
We present results of a comprehensive first principles density-functional-theory-based study of structural and thermal properties of the strongly correlated UO2 system. The Mott-insulating ground
Ab initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGA.
The finite temperature density functional theory and quasiharmonic lattice dynamics have been used to compute numerous thermodynamic properties of hexagonal close packed magnesium using both the
Calculation of thermodynamic properties of Cu and Ag using a self‐consistent statistical method
The thermal properties of the simple fcc metals Cu and Ag are investigated within a self‐consistent statistical approach. The method is based on a variation procedure calculating a parameter 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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