• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/026/01/0075-0078

    • Keywords

       

      Anharmonicity; density functional theory; exchange; correlation; copper.

    • 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 find 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.

    • Author Affiliations

       

      Shobhana Narasimhan1 Stefano De Gironcoli2

      1. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India
      2. Scuola Internazionale Superiore di Studi Avanzati and Istituto Nazionale per la Fisica della Materia Via Beirut 2-4, I-34014 Trieste, Italy
    • Dates

       
  • Bulletin of Materials Science | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.