Importance of intersite Hubbard interactions in β−MnO2 : A first-principles DFT+U+V study

  title={Importance of intersite Hubbard interactions in 
: A first-principles 
  author={Ruchika Mahajan and Iurii Timrov and Nicola Marzari and Arti Kashyap},
  journal={Physical Review Materials},
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V ). The onsite U and intersite V Hubbard parameters are computed using linear-response theory in the framework of density-functional perturbation theory. We show that while the inclusion of the onsite U is crucial to describe the localized nature of the Mn(3d) states, the intersite… 
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