Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U

Zhang, Yubo; Furness, James; Zhang, Ruiqi; Wang, Zhi; Zunger, Alex; Sun, Jianwei

doi:10.1103/physrevb.102.045112

Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U

Journal Article · Wed Jul 08 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.045112· OSTI ID:1737427

Zhang, Yubo ^[1]; ^[2]; ^[2]; ^[3]; Zunger, Alex ^[3]; Sun, Jianwei ^[2]

Tulane Univ., New Orleans, LA (United States); Southern Univ. of Science and Technology of China, Shenzhen (China)
Tulane Univ., New Orleans, LA (United States)
Univ. of Colorado, Boulder, CO (United States)

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure of these materials is that mean-field approaches are inappropriate, as the interelectronic interaction U is required to open a band gap between the occupied and unoccupied degenerate states while retaining symmetry. We show that the latter scenario often defining what Mott insulators are, is in fact not needed for the 3d binary oxides MnO, FeO, CoO, and NiO. The mean-field-like band theory can indeed lift such degeneracies in the binaries when nontrivial unit cell representations (polymorphous networks) are allowed to break symmetries, in conjunction with a recently developed non-empirical exchange and correlation density-functional without an on-site interelectronic interaction U. We explain how density-functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. Here, we show the method predicts magnetic moments and gaps for the four binary monoxides in both the antiferromagnetic and paramagnetic phases, offering an effective alternative to symmetry-conserving approaches for studying a range of functionalities in open d- and f-shell complex materials.

View Accepted Manuscript (DOE)

Research Organization:: Tulane Univ., New Orleans, LA (United States); Tulane University, New Orleans, LA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019350

Other Award/Contract Number:: DMR-1724791

OSTI ID:: 1737427

Alternate ID(s):: OSTI ID: 3023738

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 4 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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