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

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

Publication Date:: 2017-02-08

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

OSTI Identifier:: 1343332

Grant/Contract Number:: AC02-98CH10886

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

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

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.

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                    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.  https://doi.org/10.1103/PhysRevB.95.054412

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                    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.  https://doi.org/10.1103/PhysRevB.95.054412.

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@article{osti_1343332,

  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}

}

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Citation Formats

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

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

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

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

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 journal, January 2016

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

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

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

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

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

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

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

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

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) journal, May 2001

Perspectives in paramagnetic NMR of metalloproteins journal, January 2008

High resolution solid state NMRspectroscopy in surface organometallic chemistry: access to molecular understanding of active sites of well-defined heterogeneous catalysts journal, January 2008

Isotropic Nuclear Resonance Shifts journal, December 1958

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

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

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

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

Metalloproteins journal, August 2009

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

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

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

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

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

Electrical Energy Storage and Intercalation Chemistry journal, June 1976

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 journal, May 2014

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

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

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

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

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

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

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

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

Unusual spin fluctuations and magnetic frustration in olivine and non-olivine LiCoPO 4 detected by P 31 and Li 7 nuclear magnetic resonance journal, April 2014

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

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

Generalized Gradient Approximation Made Simple
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Li ₂ FeSiO ₄ Polymorphs Probed by ⁶ Li MAS NMR and ⁵⁷ Fe Mössbauer Spectroscopy
journal, June 2011

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

Magnetic properties and energy-mapping analysis
journal, January 2013

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

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

Projector augmented-wave method
journal, December 1994

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

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

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

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

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

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

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

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

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

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

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
journal, January 2016

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

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

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

Magnetism in olivine-type LiCo _1−x Fe _x PO ₄ cathode materials: bridging theory and experiment
journal, January 2015

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

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

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

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

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)
journal, May 2001

Perspectives in paramagnetic NMR of metalloproteins
journal, January 2008

High resolution solid state NMRspectroscopy in surface organometallic chemistry: access to molecular understanding of active sites of well-defined heterogeneous catalysts
journal, January 2008

Isotropic Nuclear Resonance Shifts
journal, December 1958

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

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

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

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

Metalloproteins
journal, August 2009

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

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

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

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

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

Electrical Energy Storage and Intercalation Chemistry
journal, June 1976

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
journal, May 2014

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

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

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

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

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

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

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

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

Unusual spin fluctuations and magnetic frustration in olivine and non-olivine LiCoPO $_{4}$ detected by ${}^{31}P$ and ${}^{7}{Li}$ nuclear magnetic resonance
journal, April 2014

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