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Improved electronic structure and magnetic exchange interactions in transition metal oxides.

Publication ,  Journal Article
Gopal, P; De Gennaro, R; Gusmao, MSDS; Al Rahal Al Orabi, R; Wang, H; Curtarolo, S; Fornari, M; Buongiorno Nardelli, M
Published in: Journal of physics. Condensed matter : an Institute of Physics journal
November 2017

We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT  +  U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT  +  U is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, Co3O4 and Mn3O4. Our results for these binary oxides and all the materials we have investigated, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.

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Published In

Journal of physics. Condensed matter : an Institute of Physics journal

DOI

EISSN

1361-648X

ISSN

0953-8984

Publication Date

November 2017

Volume

29

Issue

44

Start / End Page

444003

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

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Gopal, P., De Gennaro, R., Gusmao, M. S. D. S., Al Rahal Al Orabi, R., Wang, H., Curtarolo, S., … Buongiorno Nardelli, M. (2017). Improved electronic structure and magnetic exchange interactions in transition metal oxides. Journal of Physics. Condensed Matter : An Institute of Physics Journal, 29(44), 444003. https://doi.org/10.1088/1361-648x/aa8643
Gopal, Priya, Riccardo De Gennaro, Marta Silva Dos Santos Gusmao, Rabih Al Rahal Al Orabi, Haihang Wang, Stefano Curtarolo, Marco Fornari, and Marco Buongiorno Nardelli. “Improved electronic structure and magnetic exchange interactions in transition metal oxides.Journal of Physics. Condensed Matter : An Institute of Physics Journal 29, no. 44 (November 2017): 444003. https://doi.org/10.1088/1361-648x/aa8643.
Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, et al. Improved electronic structure and magnetic exchange interactions in transition metal oxides. Journal of physics Condensed matter : an Institute of Physics journal. 2017 Nov;29(44):444003.
Gopal, Priya, et al. “Improved electronic structure and magnetic exchange interactions in transition metal oxides.Journal of Physics. Condensed Matter : An Institute of Physics Journal, vol. 29, no. 44, Nov. 2017, p. 444003. Epmc, doi:10.1088/1361-648x/aa8643.
Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, Fornari M, Buongiorno Nardelli M. Improved electronic structure and magnetic exchange interactions in transition metal oxides. Journal of physics Condensed matter : an Institute of Physics journal. 2017 Nov;29(44):444003.
Journal cover image

Published In

Journal of physics. Condensed matter : an Institute of Physics journal

DOI

EISSN

1361-648X

ISSN

0953-8984

Publication Date

November 2017

Volume

29

Issue

44

Start / End Page

444003

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics