Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Seo, Dong-Hwa; Urban, Alexander; Ceder, Gerbrand

doi:10.1103/physrevb.92.115118

Title: Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Journal Article · Tue Sep 08 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.92.115118· OSTI ID:1505755

Seo, Dong-Hwa ^[1]; Urban, Alexander ^[1]; Ceder, Gerbrand ^[2]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

Transition-metal (TM) oxides play an increasingly important role in technology today, including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic structure near the Fermi level are critically important for their properties. We propose a first-principles–based computational methodology for the accurate prediction of oxygen charge transfer in TM oxides and lithium TM (Li-TM) oxides. To obtain accurate electronic structures, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is adopted, and the amount of exact Hartree-Fock exchange (mixing parameter) is adjusted to reproduce reference band gaps. We show that the HSE06 functional with optimal mixing parameter yields not only improved electronic densities of states, but also better energetics (Li-intercalation voltages) for LiCoO₂ and LiNiO₂ as compared to the generalized gradient approximation (GGA), Hubbard U corrected GGA (GGA + U), and standard HSE06. We find that the optimal mixing parameters for TM oxides are system specific and correlate with the covalency (ionicity) of the TM species. The strong covalent (ionic) nature of TM-O bonding leads to lower (higher) optimal mixing parameters. We find that optimized HSE06 functionals predict stronger hybridization of the Co 3d and O 2p orbitals as compared to GGA, resulting in a greater contribution from oxygen states to charge compensation upon delithiation in LiCoO₂. We also find that the band gaps of Li-TM oxides increase linearly with the mixing parameter, enabling the straightforward determination of optimal mixing parameters based on GGA (α = 0.0) and HSE06 (α = 0.25) calculations. Our results also show that G₀ W₀ @ GGA + U band gaps of TM oxides ( M O , M = Mn , Co , Ni ) and LiCoO₂ agree well with experimental references, suggesting that G₀ W₀ calculations can be used as a reference for the calibration of the mixing parameter in cases when no experimental band gap has been reported.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE; National Research Foundation of Korea (NRF)

Grant/Contract Number:: FG02-96ER45571

OSTI ID:: 1505755

Alternate ID(s):: OSTI ID: 1214339

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 11; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 127 works

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Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory Jacobs, Ryan; Booske, John; Morgan, Dane Advanced Functional Materials, Vol. 26, Issue 30 https://doi.org/10.1002/adfm.201600243	journal	May 2016
Anionic Redox in Rechargeable Lithium Batteries Li, Biao; Xia, Dingguo Advanced Materials, Vol. 29, Issue 48 https://doi.org/10.1002/adma.201701054	journal	June 2017
Controllable Cathode–Electrolyte Interface of Li[Ni _0.8 Co _0.1 Mn _0.1 ]O ₂ for Lithium Ion Batteries: A Review Maleki Kheimeh Sari, Hirbod; Li, Xifei Advanced Energy Materials, Vol. 9, Issue 39 https://doi.org/10.1002/aenm.201901597	journal	August 2019
Evolutionary Algorithm‐Based Crystal Structure Prediction for Copper(I) Fluoride Kuklin, Mikhail S.; Maschio, Lorenzo; Usvyat, Denis Chemistry – A European Journal, Vol. 25, Issue 49 https://doi.org/10.1002/chem.201902314	journal	August 2019
Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides Navarrete-López, Alejandra M.; Rivera-Almazo, Marcos; Garza, Jorge Theoretical Chemistry Accounts, Vol. 137, Issue 3 https://doi.org/10.1007/s00214-018-2222-3	journal	February 2018
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials Seo, Dong-Hwa; Lee, Jinhyuk; Urban, Alexander Nature Chemistry, Vol. 8, Issue 7 https://doi.org/10.1038/nchem.2524	journal	May 2016
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Systematic beyond-DFT study of binary transition metal oxides Mandal, Subhasish; Haule, Kristjan; Rabe, Karin M. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0251-7	journal	November 2019
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Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi _0.5 Co _0.2 Mn _0.3 O ₂ Using First Principles Dixit, Mudit; Markovsky, Boris; Aurbach, Doron Journal of The Electrochemical Society, Vol. 164, Issue 1 https://doi.org/10.1149/2.0561701jes	journal	January 2017
Understanding and controlling the work function of perovskite oxides using Density Functional Theory Jacobs, Ryan; Booske, John; Morgan, Dane arXiv https://doi.org/10.48550/arxiv.1607.02121	text	January 2016
Influence of magnetic ordering on the spectral properties of binary transition metal oxides Mandal, Subhasish; Haule, Kristjan; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.1909.09189	text	January 2019

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Title: Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

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