Orbital localization error of density functional theory in shear properties of vanadium and niobium

14 Mar 2020 Wang Y. X. Geng Hua Y. Wu Q. Chen Xiang R.

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely employed exchange-correlation (xc) functionals, including LDA, GGA and meta-GGA, underestimate the shear modulus and phase stability of V and Nb greatly... (read more)

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  • MATERIALS SCIENCE
  • COMPUTATIONAL PHYSICS
  • QUANTUM PHYSICS