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

@article{Mahajan2021ImportanceOI,
  title={Importance of intersite Hubbard interactions in 
$\beta$−MnO2
: A first-principles 
DFT+U+V
 study},
  author={Ruchika Mahajan and Iurii Timrov and Nicola Marzari and Arti Kashyap},
  journal={Physical Review Materials},
  year={2021}
}
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… 
Electronic structure and magnetism of pristine and Fe-doped $\alpha$-MnO$_2$ from density-functional theory with extended Hubbard functionals
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α -MnO 2 using density-functional theory with extended Hubbard
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in
HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory

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