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

Journal Article · · Physical Review B

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 Vol. 95 Journal Issue: 5; ISSN 2469-9950
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 28 works
Citation information provided by
Web of Science

References (73)

Metallo-enzyme catalysis: the entatic state journal May 1985
Generalized Gradient Approximation Made Simple journal October 1996
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
Symmetry, Group Theory, and the Physical Properties of Crystals book December 2010
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