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Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari +1
We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga +2
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO using Hubbard-corrected density-functional theory. By employing density-functional pertur…
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS and CrI
Fatemeh Haddadi, Edward Linscott, Iurii Timrov +2
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach…
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang +9
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Néel temperature K. As an unexpected consequence we show that this d…
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer +13
Oxides containing metals or metalloids from the {\it p}-block of the periodic table ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest as transparent conductors and lig…
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
Iurii Timrov, Michele Kotiuga, Nicola Marzari
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-io…