Improved electronic structure and magnetic exchange interactions in transition metal oxides

• Published in: Journal of physics. Condensed matter 2017-11, Vol.29 (44), p.444003-444003
• Main Authors: Gopal, Priya, De Gennaro, Riccardo, Gusmao, Marta Silva dos Santos, Al Rahal Al Orabi, Rabih, Wang, Haihang, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco
• Format: Article
• Language: English
• Subjects: density functional theory; electronic structure; magnetism; materials design
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/aa8643

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.