DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 5; Journal ID: ISSN 2469-9950
American Physical Society
Country of Publication:
United States

Citation Formats

Pigliapochi, Roberta, Pell, Andrew J., Seymour, Ieuan D., Grey, Clare P., Ceresoli, Davide, and Kaupp, Martin. DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.054412.
Pigliapochi, Roberta, Pell, Andrew J., Seymour, Ieuan D., Grey, Clare P., Ceresoli, Davide, & Kaupp, Martin. DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids. United States.
Pigliapochi, Roberta, Pell, Andrew J., Seymour, Ieuan D., Grey, Clare P., Ceresoli, Davide, and Kaupp, Martin. Wed . "DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids". United States.
title = {DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids},
author = {Pigliapochi, Roberta and Pell, Andrew J. and Seymour, Ieuan D. and Grey, Clare P. and Ceresoli, Davide and Kaupp, Martin},
abstractNote = {},
doi = {10.1103/PhysRevB.95.054412},
journal = {Physical Review B},
number = 5,
volume = 95,
place = {United States},
year = {2017},
month = {2}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Metallo-enzyme catalysis: the entatic state
journal, May 1985

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Li 2 FeSiO 4 Polymorphs Probed by 6 Li MAS NMR and 57 Fe Mössbauer Spectroscopy
journal, June 2011

  • Mali, Gregor; Sirisopanaporn, Chutchamon; Masquelier, Christian
  • Chemistry of Materials, Vol. 23, Issue 11
  • DOI: 10.1021/cm103193a

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

  • Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
  • Chemistry of Materials, Vol. 23, Issue 15
  • DOI: 10.1021/cm200949v

Magnetic properties and energy-mapping analysis
journal, January 2013

  • Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo
  • Dalton Trans., Vol. 42, Issue 4
  • DOI: 10.1039/C2DT31662E

First-principles modeling of localized d states with the G W @ LDA + U approach
journal, July 2010

Lithium Batteries and Cathode Materials
journal, October 2004

  • Whittingham, M. Stanley
  • Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302
  • DOI: 10.1021/cr020731c

Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules
journal, February 2015

  • Martin, Bob; Autschbach, Jochen
  • The Journal of Chemical Physics, Vol. 142, Issue 5
  • DOI: 10.1063/1.4906318

Projector augmented-wave method
journal, December 1994

1 H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study
journal, March 2015

  • Rouf, Syed Awais; Mareš, Jiří; Vaara, Juha
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/acs.jctc.5b00193

Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra
journal, December 2001

  • Massiot, Dominique; Fayon, Franck; Capron, Mickael
  • Magnetic Resonance in Chemistry, Vol. 40, Issue 1
  • DOI: 10.1002/mrc.984

NMR Chemical Shift in an Electronic State with Arbitrary Degeneracy
journal, August 2012

Magnetic properties of the LiMPO4 (M = Co, Ni) compounds
journal, November 1996

1 H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory
journal, July 2009

  • Liimatainen, Helmi; Pennanen, Teemu O.; Vaara, Juha
  • Canadian Journal of Chemistry, Vol. 87, Issue 7
  • DOI: 10.1139/V09-045

NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries
journal, October 2004

  • Grey, Clare P.; Dupré, Nicolas
  • Chemical Reviews, Vol. 104, Issue 10
  • DOI: 10.1021/cr020734p

Magnetic Structures of the Triphylite LiFePO 4 and of Its Delithiated Form FePO 4
journal, October 2003

  • Rousse, G.; Rodriguez-Carvajal, J.; Patoux, S.
  • Chemistry of Materials, Vol. 15, Issue 21
  • DOI: 10.1021/cm0300462

Magnetic susceptibility in paramagnetic NMR
journal, April 2002

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Weakly coupled antiferromagnetic planes in single-crystal LiCoPO 4
journal, May 2002

Single-crystal growth of LiMnPO4 by the floating-zone method
journal, February 2009

Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR
journal, June 2012

  • Knight, M. J.; Pell, A. J.; Bertini, I.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 28
  • DOI: 10.1073/pnas.1204515109

First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials
journal, April 2013

  • Middlemiss, Derek S.; Ilott, Andrew J.; Clément, Raphaële J.
  • Chemistry of Materials, Vol. 25, Issue 9
  • DOI: 10.1021/cm400201t

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

C−H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces
journal, February 2010

Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins
journal, July 2007

  • Remenyi, Christian; Reviakine, Roman; Kaupp, Martin
  • The Journal of Physical Chemistry B, Vol. 111, Issue 28
  • DOI: 10.1021/jp071745v

Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations
journal, May 2003

All-electron magnetic response with pseudopotentials: NMR chemical shifts
journal, May 2001

Does DFT+U mimic hybrid density functionals?
journal, July 2016

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes
journal, January 2007

  • Hrobárik, Peter; Reviakine, Roman; Arbuznikov, Alexei V.
  • The Journal of Chemical Physics, Vol. 126, Issue 2
  • DOI: 10.1063/1.2423003

Zero-field splitting in metal complexes
journal, May 2004

Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008): International Union of Pure and Applied Chemistry Physical and Biophysical Chemistry Division
journal, January 2008

  • Harris, Robin K.; Becker, Edwin D.; De Menezes, Sonia M. Cabral
  • Magnetic Resonance in Chemistry, Vol. 46, Issue 6
  • DOI: 10.1002/mrc.2225

Impact on electronic correlations on the structural stability, magnetism, and voltage of LiCoPO 4 battery
journal, June 2004

Hyperfine Fields at the Li Site in LiFePO 4 -Type Olivine Materials for Lithium Rechargeable Batteries:  A 7 Li MAS NMR and SQUID Study
journal, April 2002

  • Tucker, Michael C.; Doeff, Marca M.; Richardson, Thomas J.
  • Journal of the American Chemical Society, Vol. 124, Issue 15
  • DOI: 10.1021/ja017838m

Magnetism in olivine-type LiCo 1−x Fe x PO 4 cathode materials: bridging theory and experiment
journal, January 2015

  • Singh, Vijay; Gershinsky, Yelena; Kosa, Monica
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 46
  • DOI: 10.1039/C5CP04871K

Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds
journal, October 2009

First-Principles Theory of the EPR g Tensor in Solids: Defects in Quartz
journal, February 2002

The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni
journal, November 2004

  • Zhou, Fei; Cococcioni, Matteo; Kang, Kisuk
  • Electrochemistry Communications, Vol. 6, Issue 11, p. 1144-1148
  • DOI: 10.1016/j.elecom.2004.09.007

Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries
journal, April 1997

  • Padhi, A. K.
  • Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194
  • DOI: 10.1149/1.1837571

Ultimate Limits to Intercalation Reactions for Lithium Batteries
journal, October 2014

  • Whittingham, M. Stanley
  • Chemical Reviews, Vol. 114, Issue 23
  • DOI: 10.1021/cr5003003

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators
journal, April 2002

  • Kaupp, Martin; Reviakine, Roman; Malkina, Olga L.
  • Journal of Computational Chemistry, Vol. 23, Issue 8
  • DOI: 10.1002/jcc.10049

Perspectives in paramagnetic NMR of metalloproteins
journal, January 2008

  • Bertini, Ivano; Luchinat, Claudio; Parigi, Giacomo
  • Dalton Transactions, Issue 29
  • DOI: 10.1039/b719526e

Isotropic Nuclear Resonance Shifts
journal, December 1958

  • McConnell, Harden M.; Robertson, Richard E.
  • The Journal of Chemical Physics, Vol. 29, Issue 6
  • DOI: 10.1063/1.1744723

Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State
journal, April 2008

A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
journal, December 1999

  • Munzarová, Markéta; Kaupp, Martin
  • The Journal of Physical Chemistry A, Vol. 103, Issue 48
  • DOI: 10.1021/jp992303p

Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations
journal, June 2016

  • Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav
  • Journal of the American Chemical Society, Vol. 138, Issue 27
  • DOI: 10.1021/jacs.6b02749

Unconventional Magnetism and Band Gap Formation in LiFePO4: Consequence of Polyanion Induced Non-planarity
journal, January 2016

  • Jena, Ajit; Nanda, B. R. K.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep19573

Transition Metals Monoxides. An LDA+U Study
journal, January 2012

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
journal, October 2012

  • Clément, Raphaële J.; Pell, Andrew J.; Middlemiss, Derek S.
  • Journal of the American Chemical Society, Vol. 134, Issue 41
  • DOI: 10.1021/ja306876u

journal, August 2009

Magnetic Couplings in the Chemical Shift of Paramagnetic NMR
journal, September 2015

  • Vaara, Juha; Rouf, Syed Awais; Mareš, Jiří
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00656

Covalency Measurements via NMR in Lithium Metal Phosphates
journal, December 2007

Theory of Isotropic Hyperfine Interactions in π‐Electron Radicals
journal, January 1958

  • McConnell, Harden M.; Chesnut, Donald B.
  • The Journal of Chemical Physics, Vol. 28, Issue 1
  • DOI: 10.1063/1.1744052

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

The electronic structure and band gap of LiFePO4 and LiMnPO4
journal, October 2004

Electrical Energy Storage and Intercalation Chemistry
journal, June 1976

Bilbao Crystallographic Server. II. Representations of crystallographic point groups and space groups
journal, March 2006

  • Aroyo, Mois I.; Kirov, Asen; Capillas, Cesar
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 62, Issue 2
  • DOI: 10.1107/S0108767305040286

Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators
journal, June 2004

  • Remenyi, Christian; Reviakine, Roman; Arbuznikov, Alexei V.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 23
  • DOI: 10.1021/jp049395p

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Facile synthesis of LiMnPO4 olivines with a plate-like morphology from a dittmarite-type KMnPO4·H2O precursor
journal, January 2011

  • Koleva, Violeta; Zhecheva, Ekaterina; Stoyanova, Radostina
  • Dalton Transactions, Vol. 40, Issue 28
  • DOI: 10.1039/c1dt10515a

6/7Li NMR study of the Li1-zNi1+zO2 phases
journal, January 2005

  • Chazel, Cédric; Ménétrier, Michel; Croguennec, Laurence
  • Magnetic Resonance in Chemistry, Vol. 43, Issue 10
  • DOI: 10.1002/mrc.1639

Anisotropy in magnetic properties and electronic structure of single-crystal Li Fe P O 4
journal, February 2008

The Broadening of Magnetic Resonance Lines due to Field Inhomogeneities in Powdered Samples
journal, December 1962

Atomic structures of wild-type and thermostable mutant recombinant human Cu,Zn superoxide dismutase.
journal, July 1992

  • Parge, H. E.; Hallewell, R. A.; Tainer, J. A.
  • Proceedings of the National Academy of Sciences, Vol. 89, Issue 13
  • DOI: 10.1073/pnas.89.13.6109

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
journal, December 2010

  • Kim, Jongsik; Middlemiss, Derek S.; Chernova, Natasha A.
  • Journal of the American Chemical Society, Vol. 132, Issue 47
  • DOI: 10.1021/ja102678r

Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO 4
journal, March 2015

  • Enciso-Maldonado, Leopoldo; Dyer, Matthew S.; Jones, Michael D.
  • Chemistry of Materials, Vol. 27, Issue 6
  • DOI: 10.1021/cm504518q

Multinuclear NMR and DFT Calculations on the LiFePO 4 ·OH and FePO 4 ·H 2 O Homeotypic Phases
journal, July 2011

  • Castets, A.; Carlier, D.; Zhang, Y.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 32
  • DOI: 10.1021/jp204767c