DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

Pigliapochi, Roberta; Pell, Andrew J.; Seymour, Ieuan D.; Grey, Clare P.; Ceresoli, Davide; Kaupp, Martin

doi:10.1103/PhysRevB.95.054412

Title: DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

Journal Article · 08 February 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.95.054412 · OSTI ID:1343332

Pigliapochi, Roberta; Pell, Andrew J.; Seymour, Ieuan D.; Grey, Clare P.; Ceresoli, Davide; Kaupp, Martin

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

Grant/Contract Number:: AC02-98CH10886

OSTI ID:: 1343332

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 5 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (73)

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators Kaupp, Martin; Reviakine, Roman; Malkina, Olga L. Journal of Computational Chemistry, Vol. 23, Issue 8 https://doi.org/10.1002/jcc.10049	journal	April 2002
6/7Li NMR study of the Li1-zNi1+zO2 phases Chazel, Cédric; Ménétrier, Michel; Croguennec, Laurence Magnetic Resonance in Chemistry, Vol. 43, Issue 10 https://doi.org/10.1002/mrc.1639	journal	January 2005
Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008): International Union of Pure and Applied Chemistry Physical and Biophysical Chemistry Division Harris, Robin K.; Becker, Edwin D.; De Menezes, Sonia M. Cabral Magnetic Resonance in Chemistry, Vol. 46, Issue 6 https://doi.org/10.1002/mrc.2225	journal	January 2008
Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra Massiot, Dominique; Fayon, Franck; Capron, Mickael Magnetic Resonance in Chemistry, Vol. 40, Issue 1 https://doi.org/10.1002/mrc.984	journal	December 2001
Symmetry, Group Theory, and the Physical Properties of Crystals Powell, Richard C. Lecture Notes in Physics https://doi.org/10.1007/978-1-4419-7598-0	book	December 2010
Does DFT+U mimic hybrid density functionals? Verma, Pragya; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 135, Issue 8 https://doi.org/10.1007/s00214-016-1927-4	journal	July 2016
Covalency Measurements via NMR in Lithium Metal Phosphates Wilcke, S. L.; Lee, Y. -J.; Cairns, E. J. Applied Magnetic Resonance, Vol. 32, Issue 4 https://doi.org/10.1007/s00723-007-0032-1	journal	December 2007
Metallo-enzyme catalysis: the entatic state Williams, R. J. P. Journal of Molecular Catalysis, Vol. 30, Issue 1-2 https://doi.org/10.1016/0304-5102(85)80013-4	journal	May 1985
Magnetic susceptibility in paramagnetic NMR Bertini, I.; Luchinat, C.; Parigi, G. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 40, Issue 3 https://doi.org/10.1016/S0079-6565(02)00002-X	journal	April 2002
Magnetic properties of the LiMPO4 (M = Co, Ni) compounds Goñi, A.; Lezama, L.; Barberis, G. E. Journal of Magnetism and Magnetic Materials, Vol. 164, Issue 1-2 https://doi.org/10.1016/S0304-8853(96)00394-0	journal	November 1996
Zero-field splitting in metal complexes Boča, Roman Coordination Chemistry Reviews, Vol. 248, Issue 9-10 https://doi.org/10.1016/j.ccr.2004.03.001	journal	May 2004
Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds Kaupp, Martin; Köhler, Frank H. Coordination Chemistry Reviews, Vol. 253, Issue 19-20 https://doi.org/10.1016/j.ccr.2008.12.020	journal	October 2009
The Li intercalation potential of LiMPO₄ and LiMSiO₄ olivines with M=Fe, Mn, Co, Ni Zhou, Fei; Cococcioni, Matteo; Kang, Kisuk Electrochemistry Communications, Vol. 6, Issue 11, p. 1144-1148 https://doi.org/10.1016/j.elecom.2004.09.007	journal	November 2004
Chlorodiethylaluminum supported on silica: A dinuclear aluminum surface species with bridging μ2-Cl-ligand as a highly efficient co-catalyst for the Ni-catalyzed dimerization of ethene Kermagoret, Anthony; Kerber, Rachel Nathaniel; Conley, Matthew P. Journal of Catalysis, Vol. 313 https://doi.org/10.1016/j.jcat.2014.02.006	journal	May 2014
Single-crystal growth of LiMnPO4 by the floating-zone method Wizent, Nadja; Behr, Günter; Lipps, Ferdinand Journal of Crystal Growth, Vol. 311, Issue 5 https://doi.org/10.1016/j.jcrysgro.2009.01.090	journal	February 2009
Transition Metals Monoxides. An LDA+U Study Forti, M.; Alonso, P.; Gargano, P. Procedia Materials Science, Vol. 1 https://doi.org/10.1016/j.mspro.2012.06.031	journal	January 2012
The electronic structure and band gap of LiFePO4 and LiMnPO4 Zhou, Fei; Kang, Kisuk; Maxisch, Thomas Solid State Communications, Vol. 132, Issue 3-4 https://doi.org/10.1016/j.ssc.2004.07.055	journal	October 2004
¹ H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study Rouf, Syed Awais; Mareš, Jiří; Vaara, Juha Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/acs.jctc.5b00193	journal	March 2015
Magnetic Couplings in the Chemical Shift of Paramagnetic NMR Vaara, Juha; Rouf, Syed Awais; Mareš, Jiří Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00656	journal	September 2015
Influence of the Structure on the Electrochemical Performance of Lithium Transition Metal Phosphates as Cathodic Materials in Rechargeable Lithium Batteries: A New High-Pressure Form of LiMPO ₄ (M = Fe and Ni) García-Moreno, O.; Alvarez-Vega, M.; García-Jaca, J. Chemistry of Materials, Vol. 13, Issue 5 https://doi.org/10.1021/cm000596p	journal	May 2001
Magnetic Structures of the Triphylite LiFePO ₄ and of Its Delithiated Form FePO ₄ Rousse, G.; Rodriguez-Carvajal, J.; Patoux, S. Chemistry of Materials, Vol. 15, Issue 21 https://doi.org/10.1021/cm0300462	journal	October 2003
Li ₂ FeSiO ₄ Polymorphs Probed by ⁶ Li MAS NMR and ⁵⁷ Fe Mössbauer Spectroscopy Mali, Gregor; Sirisopanaporn, Chutchamon; Masquelier, Christian Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm103193a	journal	June 2011
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping Chemistry of Materials, Vol. 23, Issue 15 https://doi.org/10.1021/cm200949v	journal	August 2011
Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials Middlemiss, Derek S.; Ilott, Andrew J.; Clément, Raphaële J. Chemistry of Materials, Vol. 25, Issue 9 https://doi.org/10.1021/cm400201t	journal	April 2013
Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO ₄ Enciso-Maldonado, Leopoldo; Dyer, Matthew S.; Jones, Michael D. Chemistry of Materials, Vol. 27, Issue 6 https://doi.org/10.1021/cm504518q	journal	March 2015
Lithium Batteries and Cathode Materials Whittingham, M. Stanley Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302 https://doi.org/10.1021/cr020731c	journal	October 2004
NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries Grey, Clare P.; Dupré, Nicolas Chemical Reviews, Vol. 104, Issue 10 https://doi.org/10.1021/cr020734p	journal	October 2004
Ultimate Limits to Intercalation Reactions for Lithium Batteries Whittingham, M. Stanley Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr5003003	journal	October 2014
C−H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces Coperet, Christophe Chemical Reviews, Vol. 110, Issue 2 https://doi.org/10.1021/cr900122p	journal	February 2010
Hyperfine Fields at the Li Site in LiFePO ₄ -Type Olivine Materials for Lithium Rechargeable Batteries: A ⁷ Li MAS NMR and SQUID Study Tucker, Michael C.; Doeff, Marca M.; Richardson, Thomas J. Journal of the American Chemical Society, Vol. 124, Issue 15 https://doi.org/10.1021/ja017838m	journal	April 2002
Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical ³¹ P and ⁷ Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates Kim, Jongsik; Middlemiss, Derek S.; Chernova, Natasha A. Journal of the American Chemical Society, Vol. 132, Issue 47 https://doi.org/10.1021/ja102678r	journal	December 2010
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations Clément, Raphaële J.; Pell, Andrew J.; Middlemiss, Derek S. Journal of the American Chemical Society, Vol. 134, Issue 41 https://doi.org/10.1021/ja306876u	journal	October 2012
Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b02749	journal	June 2016
Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators Remenyi, Christian; Reviakine, Roman; Arbuznikov, Alexei V. The Journal of Physical Chemistry A, Vol. 108, Issue 23 https://doi.org/10.1021/jp049395p	journal	June 2004
Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins Remenyi, Christian; Reviakine, Roman; Kaupp, Martin The Journal of Physical Chemistry B, Vol. 111, Issue 28 https://doi.org/10.1021/jp071745v	journal	July 2007
Multinuclear NMR and DFT Calculations on the LiFePO ₄ ·OH and FePO ₄ ·H ₂ O Homeotypic Phases Castets, A.; Carlier, D.; Zhang, Y. The Journal of Physical Chemistry C, Vol. 115, Issue 32 https://doi.org/10.1021/jp204767c	journal	July 2011
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Munzarová, Markéta; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 103, Issue 48 https://doi.org/10.1021/jp992303p	journal	December 1999
Metalloproteins Finkelstein, Joshua Nature, Vol. 460, Issue 7257 https://doi.org/10.1038/460813a	journal	August 2009
Unconventional Magnetism and Band Gap Formation in LiFePO4: Consequence of Polyanion Induced Non-planarity Jena, Ajit; Nanda, B. R. K. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep19573	journal	January 2016
High resolution solid state NMRspectroscopy in surface organometallic chemistry: access to molecular understanding of active sites of well-defined heterogeneous catalysts Blanc, Frédéric; Copéret, Christophe; Lesage, Anne Chem. Soc. Rev., Vol. 37, Issue 3 https://doi.org/10.1039/B612793M	journal	January 2008
Magnetic properties and energy-mapping analysis Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo Dalton Trans., Vol. 42, Issue 4 https://doi.org/10.1039/C2DT31662E	journal	January 2013
Magnetism in olivine-type LiCo _1−x Fe _x PO ₄ cathode materials: bridging theory and experiment Singh, Vijay; Gershinsky, Yelena; Kosa, Monica Physical Chemistry Chemical Physics, Vol. 17, Issue 46 https://doi.org/10.1039/C5CP04871K	journal	January 2015
Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron( ii ) macrocycle complex Martin, Bob; Autschbach, Jochen Physical Chemistry Chemical Physics, Vol. 18, Issue 31 https://doi.org/10.1039/C5CP07667F	journal	January 2016
Perspectives in paramagnetic NMR of metalloproteins Bertini, Ivano; Luchinat, Claudio; Parigi, Giacomo Dalton Transactions, Issue 29 https://doi.org/10.1039/b719526e	journal	January 2008
Facile synthesis of LiMnPO4 olivines with a plate-like morphology from a dittmarite-type KMnPO4·H2O precursor Koleva, Violeta; Zhecheva, Ekaterina; Stoyanova, Radostina Dalton Transactions, Vol. 40, Issue 28 https://doi.org/10.1039/c1dt10515a	journal	January 2011
Theory of Isotropic Hyperfine Interactions in π‐Electron Radicals McConnell, Harden M.; Chesnut, Donald B. The Journal of Chemical Physics, Vol. 28, Issue 1 https://doi.org/10.1063/1.1744052	journal	January 1958
Isotropic Nuclear Resonance Shifts McConnell, Harden M.; Robertson, Richard E. The Journal of Chemical Physics, Vol. 29, Issue 6 https://doi.org/10.1063/1.1744723	journal	December 1958
Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes Hrobárik, Peter; Reviakine, Roman; Arbuznikov, Alexei V. The Journal of Chemical Physics, Vol. 126, Issue 2 https://doi.org/10.1063/1.2423003	journal	January 2007
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules Martin, Bob; Autschbach, Jochen The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4906318	journal	February 2015
Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR Knight, M. J.; Pell, A. J.; Bertini, I. Proceedings of the National Academy of Sciences, Vol. 109, Issue 28 https://doi.org/10.1073/pnas.1204515109	journal	June 2012
Atomic structures of wild-type and thermostable mutant recombinant human Cu,Zn superoxide dismutase. Parge, H. E.; Hallewell, R. A.; Tainer, J. A. Proceedings of the National Academy of Sciences, Vol. 89, Issue 13 https://doi.org/10.1073/pnas.89.13.6109	journal	July 1992
The Broadening of Magnetic Resonance Lines due to Field Inhomogeneities in Powdered Samples Drain, L. E. Proceedings of the Physical Society, Vol. 80, Issue 6 https://doi.org/10.1088/0370-1328/80/6/119	journal	December 1962
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245101	journal	May 2001
Weakly coupled antiferromagnetic planes in single-crystal LiCoPO 4 Vaknin, D.; Zarestky, J. L.; Miller, L. L. Physical Review B, Vol. 65, Issue 22 https://doi.org/10.1103/PhysRevB.65.224414	journal	May 2002
Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations Carlier, D.; Ménétrier, M.; Grey, C. P. Physical Review B, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevB.67.174103	journal	May 2003
Impact on electronic correlations on the structural stability, magnetism, and voltage of LiCoPO 4 battery Bacq, O. Le; Pasturel, A.; Bengone, O. Physical Review B, Vol. 69, Issue 24 https://doi.org/10.1103/PhysRevB.69.245107	journal	June 2004
First-principles prediction of redox potentials in transition-metal compounds with LDA + U Zhou, F.; Cococcioni, M.; Marianetti, C. A. Physical Review B, Vol. 70, Issue 23 https://doi.org/10.1103/PhysRevB.70.235121	journal	December 2004
Anisotropy in magnetic properties and electronic structure of single-crystal Li Fe P O 4 Liang, Gan; Park, Keeseong; Li, Jiying Physical Review B, Vol. 77, Issue 6 https://doi.org/10.1103/PhysRevB.77.064414	journal	February 2008
First-principles modeling of localized d states with the G W @ LDA + U approach Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045108	journal	July 2010
Unusual spin fluctuations and magnetic frustration in olivine and non-olivine LiCoPO 4 detected by P 31 and Li 7 nuclear magnetic resonance Baek, S. -H.; Klingeler, R.; Neef, C. Physical Review B, Vol. 89, Issue 13 https://doi.org/10.1103/PhysRevB.89.134424	journal	April 2014
Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State Pennanen, Teemu O.; Vaara, Juha Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.133002	journal	April 2008
NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy Van den Heuvel, Willem; Soncini, Alessandro Physical Review Letters, Vol. 109, Issue 7 https://doi.org/10.1103/PhysRevLett.109.073001	journal	August 2012
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
First-Principles Theory of the EPR g Tensor in Solids: Defects in Quartz Pickard, Chris J.; Mauri, Francesco Physical Review Letters, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevLett.88.086403	journal	February 2002
Bilbao Crystallographic Server. II. Representations of crystallographic point groups and space groups Aroyo, Mois I.; Kirov, Asen; Capillas, Cesar Acta Crystallographica Section A Foundations of Crystallography, Vol. 62, Issue 2 https://doi.org/10.1107/S0108767305040286	journal	March 2006
Electrical Energy Storage and Intercalation Chemistry Whittingham, M. S. Science, Vol. 192, Issue 4244 https://doi.org/10.1126/science.192.4244.1126	journal	June 1976
¹ H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory Liimatainen, Helmi; Pennanen, Teemu O.; Vaara, Juha Canadian Journal of Chemistry, Vol. 87, Issue 7 https://doi.org/10.1139/V09-045	journal	July 2009
Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries Padhi, A. K. Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194 https://doi.org/10.1149/1.1837571	journal	April 1997

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