Origin of band gaps in 3d perovskite oxides

Varignon, Julien; Bibes, Manuel; Zunger, Alex

doi:10.1038/s41467-019-09698-6

Title: Origin of band gaps in 3d perovskite oxides

Journal Article · Wed Apr 10 00:00:00 EDT 2019 · Nature Communications

DOI: https://doi.org/10.1038/s41467-019-09698-6 · OSTI ID:1594114

Varignon, Julien ^[1];

^[2]; Zunger, Alex ^[3]

Univ. Paris-Saclay, Palaiseau (France). Mixed Unit Of Physics CNRS/Thales; University of Colorado
Univ. Paris-Saclay, Palaiseau (France). Mixed Unit Of Physics CNRS/Thales
Univ. of Colorado, Boulder, CO (United States)

With their broad range of properties, ABO3 transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, Mott vs. charge transfer insulator behaviors, and the amplitude of structural deformation modes including Jahn-Teller in low temperature spin-ordered and high temperature disordered paramagnetic phases. We then provide a classification of the four mechanisms of gap formation and establish DFT as a reliable base platform to study the ground state properties in complex oxides.

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Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0010467; SC0010467

OSTI ID:: 1594114

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 10; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition Bozin, E. S.; Yin, W. G.; Koch, R. J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11372-w	journal	August 2019
Density Functional Theory Studies of the Metal–Insulator Transition in Vanadium Dioxide Alloys Lu, Haichang; Robertson, John physica status solidi (b), Vol. 256, Issue 12 https://doi.org/10.1002/pssb.201900210	journal	August 2019
Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition Bozin, E. S.; Yin, W. G.; Koch, R. J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11372-w	journal	August 2019
Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U Varignon, Julien; Bibes, Manuel; Zunger, Alex Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/physrevb.100.035119	journal	July 2019
Electronic structure of rare-earth infinite-layer R Ni O 2 ( R = La , Nd ) Jiang, Peiheng; Si, Liang; Liao, Zhaoliang Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/physrevb.100.201106	journal	November 2019
Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li x Mn 2 O 4 Hafiz, Hasnain; Suzuki, Kosuke; Barbiellini, Bernardo Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/physrevb.100.205104	journal	November 2019
Electronic and magnetic properties of perovskite selenite and tellurite compounds: CoSeO 3 , NiSeO 3 , CoTeO 3 , and NiTeO 3 Iasir, A. Rafi M.; Lombardi, Todd; Lu, Qiangsheng Physical Review B, Vol. 101, Issue 4 https://doi.org/10.1103/physrevb.101.045107	journal	January 2020
Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates Peil, Oleg E.; Hampel, Alexander; Ederer, Claude Physical Review B, Vol. 99, Issue 24 https://doi.org/10.1103/physrevb.99.245127	journal	June 2019
Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition Szymanski, Nathan J.; Walters, Lauren N.; Puggioni, Danilo Physical Review Letters, Vol. 123, Issue 23 https://doi.org/10.1103/physrevlett.123.236402	journal	December 2019
Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys Lu, Haichang; Guo, Yuzheng; Robertson, John Physical Review Materials, Vol. 3, Issue 9 https://doi.org/10.1103/physrevmaterials.3.094603	journal	September 2019
Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites Varignon, Julien; Bibes, Manuel; Zunger, Alex Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/physrevresearch.1.033131	journal	November 2019
Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys Lu, Haichang; Guo, Yuzheng; Robertson, John American Physical Society (APS) https://doi.org/10.17863/cam.45834	journalarticle	January 2019

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