Delocalized polaron and Burstein-Moss shift induced by Li in α–V2O5: A DFT + DMFT study

Do, Huu T.; Lee, Alex Taekyung; Park, Hyowon; Ngo, Anh T.

doi:10.1103/physrevb.108.205122

Title: Delocalized polaron and Burstein-Moss shift induced by Li in α–V₂O₅: A DFT + DMFT study

Journal Article · 13 November 2023 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.108.205122 · OSTI ID:2246585

^[1];

^[1]; Park, Hyowon ^[2]; Ngo, Anh T. ^[1]

Univ. of Illinois, Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Illinois, Chicago, IL (United States)

For this work, we performed density functional theory (DFT)+U and dynamical mean field theory (DMFT) calculations with a continuous-time quantum Monte Carlo impurity solver to investigate the electronic properties of V₂O₅ and Li_xV₂O₅ (x = 0.125 and 0.25). Pristine V₂O₅ is a charge-transfer insulator with strong O p–V d hybridization, and it exhibits a large band gap (E_gap) as well as a nonzero conduction-band (CB) gap.We show that the band gap, the number of d electrons of vanadium, N_d, and the CB gap for V₂O₅ obtained from our DMFT calculations are in excellent agreement with the experimental values. While the DFT +U approach replicates the experimental band gap, it overestimates the value of N_d and underestimates the CB gap. In the presence of low Li doping, the electronic properties of V₂O₅ are mainly driven by a polaronic mechanism, and electron spin resonance and electron nuclear double resonance spectroscopies observed the coexistence of free and bound polarons. Notably, our DMFT results identify both polaron types, with the bound polaron being energetically preferred, while the DFT +U method only predicts the free polaron. Our DMFT analysis also reveals that increased Li doping leads to electron filling in the conduction band, shifting the Fermi level. This result is consistent with the observed Burstein-Moss shift upon enhanced Li doping, and we thus demonstrate that the DFT + DMFT approach can be used for an accurate and realistic description of strongly correlated materials.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2246585

Journal Information:: Physical Review. B, Vol. 108, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (58)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Covalency, double-counting, and the metal-insulator phase diagram in transition metal oxides Wang, Xin; Han, M. J.; de' Medici, Luca Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195136	journal	November 2012
Optical absorption coefficients of vanadium pentoxide single crystals Kenny, N.; Kannewurf, C. R.; Whitmore, D. H. Journal of Physics and Chemistry of Solids, Vol. 27, Issue 8 https://doi.org/10.1016/0022-3697(66)90007-2	journal	August 1966
Lithium incorporation by vanadium pentoxide Murphy, D. W.; Christian, P. A.; DiSalvo, F. J. Inorganic Chemistry, Vol. 18, Issue 10 https://doi.org/10.1021/ic50200a034	journal	October 1979
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Electron Nuclear Double Resonance of Polarons in α-Li_xV₂O₅ Pecquenard, Brigitte; Gourier, Didier; Caurant, Daniel The Journal of Physical Chemistry, Vol. 100, Issue 21 https://doi.org/10.1021/jp960237a	journal	January 1996
Magnetic Effects and the Hartree-Fock Equation Slater, J. C. Physical Review, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRev.82.538	journal	May 1951
Comparison of the Small-Polaron Theory with the Experimental Data of Current Transport in V2O5 Ioffe, V. A.; Patrina, I. B. physica status solidi (b), Vol. 40, Issue 1 https://doi.org/10.1002/pssb.19700400140	journal	January 1970
New Structural Characterization of the Li _x V ₂ O ₅ System Provided by Raman Spectroscopy Baddour-Hadjean, R.; Raekelboom, E.; Pereira-Ramos, J. P. Chemistry of Materials, Vol. 18, Issue 15 https://doi.org/10.1021/cm060540g	journal	July 2006
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Dynamical approach to analytic continuation of quantum Monte Carlo data Jarrell, Mark; Biham, Ofer Physical Review Letters, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevLett.63.2504	journal	November 1989
Vanadium Oxide: Phase Diagrams, Structures, Synthesis, and Applications Hu, Peng; Hu, Ping; Vu, Tuan Duc Chemical Reviews, Vol. 123, Issue 8 https://doi.org/10.1021/acs.chemrev.2c00546	journal	March 2023
Modeling Polaron-Coupled Li Cation Diffusion in V ₂ O ₅ Cathode Material Suthirakun, Suwit; Genest, Alexander; Rösch, Notker The Journal of Physical Chemistry C, Vol. 122, Issue 1 https://doi.org/10.1021/acs.jpcc.7b10321	journal	December 2017
Mapping polaronic states and lithiation gradients in individual V2O5 nanowires De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12022	journal	June 2016
The Role of Ternary Phases in Cathode Reactions Whittingham, M. Stanley Journal of The Electrochemical Society, Vol. 123, Issue 3 https://doi.org/10.1149/1.2132817	journal	January 1976
An ab initio Study of Reduction of V ₂ O ₅ through the Formation of Oxygen Vacancies and Li Intercalation Scanlon, David O.; Walsh, Aron; Morgan, Benjamin J. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp711334f	journal	June 2008
Computing total energies in complex materials using charge self-consistent DFT + DMFT Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review B, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevB.90.235103	journal	December 2014
Vacuum-ultraviolet reflectance and photoemission study of the metal-insulator phase transitions in VO 2 , V 6 O 13 , and V 2 O 3 Shin, S.; Suga, S.; Taniguchi, M. Physical Review B, Vol. 41, Issue 8 https://doi.org/10.1103/PhysRevB.41.4993	journal	March 1990
Defect-induced Burstein-Moss shift in reduced V 2 O 5 nanostructures Wang, Qi; Brier, Mathew; Joshi, Siddharth Physical Review B, Vol. 94, Issue 24 https://doi.org/10.1103/PhysRevB.94.245305	journal	December 2016
V ₂ O ₅ -Based nanomaterials: synthesis and their applications Liu, Xuyan; Zeng, Jiahuan; Yang, Huinan RSC Advances, Vol. 8, Issue 8 https://doi.org/10.1039/C7RA12523B	journal	January 2018
Vanadium pentoxide (V2O5): A van der Waals density functional study Londero, Elisa; Schröder, Elsebeth Computer Physics Communications, Vol. 182, Issue 9 https://doi.org/10.1016/j.cpc.2010.12.036	journal	September 2011
Classification of chemical bonds based on topological analysis of electron localization functions Silvi, B.; Savin, A. Nature, Vol. 371, Issue 6499 https://doi.org/10.1038/371683a0	journal	October 1994
Electronic structure of V 2 O 5 : Role of octahedral deformations Eyert, V.; Höck, K. -H. Physical Review B, Vol. 57, Issue 20 https://doi.org/10.1103/PhysRevB.57.12727	journal	May 1998
V ₂ O ₅ : A 2D van der Waals Oxide with Strong In-Plane Electrical and Optical Anisotropy Sucharitakul, Sukrit; Ye, Gaihua; Lambrecht, Walter R. L. ACS Applied Materials & Interfaces, Vol. 9, Issue 28 https://doi.org/10.1021/acsami.7b05377	journal	July 2017
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory Haule, Kristjan Physical Review Letters, Vol. 115, Issue 19 https://doi.org/10.1103/PhysRevLett.115.196403	journal	November 2015
Ultrafast transient spectroscopy and photoluminescence properties of V ₂ O ₅ nanowires Othonos, Andreas; Christofides, Constantinos; Zervos, Matthew Applied Physics Letters, Vol. 103, Issue 13 https://doi.org/10.1063/1.4823506	journal	September 2013
Small Polaron Mobility in α‐Li_xO₅ Sanchez, C.; Henry, M.; Morineau, R. physica status solidi (b), Vol. 122, Issue 1 https://doi.org/10.1002/pssb.2221220120	journal	March 1984
Unraveling the Structure–Raman Spectra Relationships in V ₂ O ₅ Polymorphs via a Comprehensive Experimental and DFT Study Smirnov, Mikhail B.; Roginskii, Evgenii M.; Smirnov, Konstantin S. Inorganic Chemistry, Vol. 57, Issue 15 https://doi.org/10.1021/acs.inorgchem.8b01212	journal	July 2018
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
Electrochromic vanadium–pentoxide–based films: Structural, electrochemical, and optical properties Talledo, A.; Granqvist, C. G. Journal of Applied Physics, Vol. 77, Issue 9 https://doi.org/10.1063/1.359433	journal	May 1995
Resonant photoemission spectroscopy study of electronic structure of V2O5 Wu, Qi-Hui; Thissen, A.; Jaegermann, W. Chemical Physics Letters, Vol. 430, Issue 4-6 https://doi.org/10.1016/j.cplett.2006.08.071	journal	October 2006
Vanadium Oxides as Oxidation Catalysts Simard, G. L.; Steger, J. F.; Arnott, R. J. Industrial & Engineering Chemistry, Vol. 47, Issue 7 https://doi.org/10.1021/ie50547a047	journal	July 1955
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Role of van der Waals bonding in the layered oxide V 2 O 5 : First-principles density-functional calculations Londero, Elisa; Schröder, Elsebeth Physical Review B, Vol. 82, Issue 5 https://doi.org/10.1103/PhysRevB.82.054116	journal	August 2010
Dispersion-Corrected Mean-Field Electronic Structure Methods Grimme, Stefan; Hansen, Andreas; Brandenburg, Jan Gerit Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00533	journal	April 2016
Origin of the orbital polarization of Co2+ in La2CoTiO6 and ( LaCoO3)1+(LaTiO3)1 : A DFT+U and DFMT study Lee, Alex Taekyung; Park, Hyowon; Ismail-Beigi, Sohrab Physical Review B, Vol. 103, Issue 12 https://doi.org/10.1103/PhysRevB.103.125105	journal	March 2021
Crystal chemistry of electrochemically inserted LixV2O5 Cocciantelli, J. M.; Doumerc, J. P.; Pouchard, M. Journal of Power Sources, Vol. 34, Issue 2 https://doi.org/10.1016/0378-7753(91)85029-V	journal	March 1991
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Electron Localization Function in Full-Potential Representation for Crystalline Materials Ormeci, A.; Rosner, H.; Wagner, F. R. The Journal of Physical Chemistry A, Vol. 110, Issue 3 https://doi.org/10.1021/jp054727r	journal	December 2005
Cluster model and band structure calculations ofV2O5: ReducedV5+symmetry and many-body effects Mossanek, R. J. O.; Mocellin, A.; Abbate, M. Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075118	journal	February 2008
Electrochemical and catalytic properties of V2O5/Al2O3 in rechargeable Li–O2 batteries Lim, Sung Hoon; Kim, Do Hyung; Byun, Ji Young Electrochimica Acta, Vol. 107 https://doi.org/10.1016/j.electacta.2013.06.045	journal	September 2013
Highly intense room-temperature photoluminescence in V₂O₅ nanospheres Le, Top Khac; Kang, Manil; Han, Sang Wook RSC Advances, Vol. 8, Issue 72 https://doi.org/10.1039/C8RA06861E	journal	January 2018
DFT + DMFT study of spin-charge-lattice coupling in covalent LaCoO 3 Park, Hyowon; Nanguneri, Ravindra; Ngo, Anh T. Physical Review B, Vol. 101, Issue 19 https://doi.org/10.1103/PhysRevB.101.195125	journal	May 2020
Selective catalytic oxidation of ammonia to nitric oxide via chemical looping Ruan, Chongyan; Wang, Xijun; Wang, Chaojie Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28370-0	journal	February 2022
Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics Singh, Baltej; Gupta, Mayanak Kumar; Mishra, Sanjay Kumar Physical Chemistry Chemical Physics, Vol. 19, Issue 27 https://doi.org/10.1039/C7CP01904A	journal	January 2017
Elucidating Structural Transformations in Li _x V ₂ O ₅ Electrochromic Thin Films by Multimodal Spectroscopies Jarry, Angelique; Walker, Mitchell; Theodoru, Stefan Chemistry of Materials, Vol. 32, Issue 17 https://doi.org/10.1021/acs.chemmater.0c01478	journal	August 2020
Electron Correlation and Ferromagnetism of Transition Metals Kanamori, Junjiro Progress of Theoretical Physics, Vol. 30, Issue 3 https://doi.org/10.1143/PTP.30.275	journal	September 1963
Assignment of a photoemission feature in the O-2s–O-2pband gaps ofTiO2andV2O5 Goodman, Keith W.; Henrich, Victor E. Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.10450	journal	October 1994
Electrical transport properties of V2O5 thin films obtained by thermal annealing of layers grown by RF magnetron sputtering at room temperature Giannetta, H. M. R.; Calaza, C.; Lamas, D. G. Thin Solid Films, Vol. 589 https://doi.org/10.1016/j.tsf.2015.06.048	journal	August 2015
A Computational and Spectroscopic Study of the Electronic Structure of V₂O₅-Based Cathode Materials Roginskii, Evgenii M.; Smirnov, Mikhail B.; Smirnov, Konstantin S. The Journal of Physical Chemistry C, Vol. 125, Issue 10 https://doi.org/10.1021/acs.jpcc.0c11285	journal	March 2021
Geometric and electronic structure effects in polarized V K -edge absorption near-edge structure spectra of V 2 O 5 Šipr, O.; Šimůnek, A.; Bocharov, S. Physical Review B, Vol. 60, Issue 20 https://doi.org/10.1103/PhysRevB.60.14115	journal	November 1999
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Vanadium K-Edge X-ray Absorption Spectroscopy as a Probe of the Heterogeneous Lithiation of V ₂ O ₅ : First-Principles Modeling and Principal Component Analysis Horrocks, Gregory A.; Braham, Erick J.; Liang, Yufeng The Journal of Physical Chemistry C, Vol. 120, Issue 42 https://doi.org/10.1021/acs.jpcc.6b06499	journal	October 2016
Strong Correlations from Hund’s Coupling Georges, Antoine; Medici, Luca de'; Mravlje, Jernej Annual Review of Condensed Matter Physics, Vol. 4, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125045	journal	April 2013
Electronic structure of Vanadium pentoxide: An efficient hole injector for organic electronic materials Meyer, J.; Zilberberg, K.; Riedl, T. Journal of Applied Physics, Vol. 110, Issue 3 https://doi.org/10.1063/1.3611392	journal	August 2011
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages Singh, Vijay; Herath, Uthpala; Wah, Benny Computer Physics Communications, Vol. 261 https://doi.org/10.1016/j.cpc.2020.107778	journal	April 2021
Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra Bocquet, A. E.; Mizokawa, T.; Morikawa, K. Physical Review B, Vol. 53, Issue 3 https://doi.org/10.1103/PhysRevB.53.1161	journal	January 1996

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