Polaronic distortion and vacancy-induced magnetism in MgO

  • Droghetti A
  • Pemmaraju C
  • Sanvito S
  • 51

    Readers

    Mendeley users who have this article in their library.
  • 50

    Citations

    Citations of this article.

Abstract

The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation incorrectly predict a delocalized degenerate ground state. In contrast, functionals that take strong correlation effects into account predict a localized solution, in agreement with spin resonance experiments. Our results, obtained with the HSE hybrid, atomic self-interaction corrected and LSDA+U functionals, provide a number of constraints to the possibility of ferromagnetism in hole doped MgO.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free