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Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach

https://doi.org/10.1021/jp304762f
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids
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Exact exchange for correlated electrons
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Ein neues Cobaltat mit Inselstruktur: Li6[CoO4]
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The Challenge of Paramagnetism in Two-Dimensional 6,7Li Exchange NMR
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
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Understanding 6Li MAS NMR spectra of Li2MSiO4 materials (M=Mn, Fe, Zn)
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NMR study of the LiMnPO4·OH and MPO4·H2O (M=Mn, V) homeotypic phases and DFT calculations
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Magnetic susceptibility in paramagnetic NMR
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A comparative structural and electrochemical study of monoclinic Li3Fe2(PO4)3 and Li3V2(PO4)3
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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 LiMPO4 (M = Fe and Ni)
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Magnetic Structural Studies of the Two Polymorphs of Li3Fe2(PO4)3: Analysis of the Magnetic Ground State from Super-Super Exchange Interactions
inferredcites →https://doi.org/10.1021/cm0300462openalex-snapshot
Magnetic Structures of the Triphylite LiFePO4 and of Its Delithiated Form FePO4
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Study of Lithium Dynamics in Monoclinic Li 3 Fe 2 (PO 4 ) 3 using 6 Li VT and 2D Exchange MAS NMR Spectroscopy
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Synthesis, Structures, Magnetic Properties, and Absorption Spectra of the Alkaline Oxocobaltates(II): Li6CoO4, Na4CoO3, and Na10Co4O9
inferredcites →https://doi.org/10.1021/cr020731copenalex-snapshot
Lithium Batteries and Cathode Materials
inferredcites →https://doi.org/10.1021/cr020734popenalex-snapshot
NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries
inferredcites →https://doi.org/10.1021/ct2008507openalex-snapshot
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
inferredcites →https://doi.org/10.1021/j100086a011openalex-snapshot
Density Functional Calculations of Isotropic Hyperfine Coupling Constants in .beta.-Ketoenolyl Radicals
inferredcites →https://doi.org/10.1021/ja017838mopenalex-snapshot
Hyperfine Fields at the Li Site in LiFePO4-Type Olivine Materials for Lithium Rechargeable Batteries: A 7Li MAS NMR and SQUID Study
inferredcites →https://doi.org/10.1021/ja0292602openalex-snapshot
Ab Initio Simulation of Paramagnetic NMR Spectra: the 31P NMR in Oxovanadium Phosphates
inferredcites →https://doi.org/10.1021/ja102678ropenalex-snapshot
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
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DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+: Comparison with Proton ENDOR Data
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Determining the Lithium Local Environments in the Lithium Manganates LiZn0.5Mn1.5O4 and Li2MnO3 by Analysis of the 6Li MAS NMR Spinning Sideband Manifolds
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Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen
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Benchmark Study of Isotropic Hyperfine Coupling Constants for Hydrogen: Influence of Geometry, Correlation Method, and Basis Set
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Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants
inferredcites →https://doi.org/10.1021/jp057015+openalex-snapshot
7Li NMR and Two-Dimensional Exchange Study of Lithium Dynamics in Monoclinic Li3V2(PO4)3
inferredcites →https://doi.org/10.1021/jp106871zopenalex-snapshot
Analysis of the 7Li NMR signals in the Monoclinic Li3Fe2(PO4)3 and Li3V2(PO4)3 Phases
inferredcites →https://doi.org/10.1021/jp204767copenalex-snapshot
Multinuclear NMR and DFT Calculations on the LiFePO4·OH and FePO4·H2O Homeotypic Phases
inferredcites →https://doi.org/10.1021/jp911364wopenalex-snapshot
Transferred Hyperfine Interaction between a Tetrahedral Transition Metal and Tetrahedral Lithium: Li6CoO4
inferredcites →https://doi.org/10.1021/jp961696eopenalex-snapshot
Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree−Fock, and Density Functional Methods
inferredcites →https://doi.org/10.1021/jp982301popenalex-snapshot
Supertransferred Hyperfine Fields at7Li: Variable Temperature7Li NMR Studies of LiMn2O4-Based Spinels
inferredcites →https://doi.org/10.1021/jp992303popenalex-snapshot
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
inferredcites →https://doi.org/10.1039/c003065aopenalex-snapshot
6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs
inferredcites →https://doi.org/10.1063/1.1564060openalex-snapshot
Hybrid functionals based on a screened Coulomb potential
inferredcites →https://doi.org/10.1063/1.2187006openalex-snapshot
Screened hybrid density functionals applied to solids
inferredcites →https://doi.org/10.1063/1.2204597openalex-snapshot
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
inferredcites →https://doi.org/10.1063/1.2338035openalex-snapshot
Relaxed core projector-augmented-wave method
inferredcites →https://doi.org/10.1063/1.344875openalex-snapshot
Fully relativistic calculation of the hyperfine fields of 5d-impurity atoms in ferromagnetic Fe
inferredcites →https://doi.org/10.1063/1.455004openalex-snapshot
Theoretical study of the nitrogen atom hyperfine coupling constant
inferredcites →https://doi.org/10.1063/1.458600openalex-snapshot
Theoretical study of the nitrogen-atom hyperfine coupling constant. II
inferredcites →https://doi.org/10.1063/1.464304openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.465457openalex-snapshot
Density functional calculations of isotropic hyperfine coupling constants of radical cations
inferredcites →https://doi.org/10.1063/1.466620openalex-snapshot
A theoretical study of hyperfine coupling constants
inferredcites →https://doi.org/10.1063/1.472933openalex-snapshot
Rationale for mixing exact exchange with density functional approximations
inferredcites →https://doi.org/10.1088/0305-4608/18/4/009openalex-snapshot
Theoretical study of the hyperfine fields of Ni and Fe in FCC NixFe1-xalloys
inferredcites →https://doi.org/10.1103/physreva.48.1691openalex-snapshot
Calculation of hyperfine coupling constants of radicals by density-functional theory
inferredcites →https://doi.org/10.1103/physrevb.35.3271openalex-snapshot
Hyperfine fields of 3dand 4dimpurities in nickel
inferredcites →https://doi.org/10.1103/physrevb.44.943openalex-snapshot
Band theory and Mott insulators: Hubbard U instead of Stoner I
inferredcites →https://doi.org/10.1103/physrevb.47.4244openalex-snapshot
First-principles calculations of hyperfine parameters
inferredcites →https://doi.org/10.1103/physrevb.48.16929openalex-snapshot
Density-functional theory and NiO photoemission spectra
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot
From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.67.140403openalex-snapshot
Self-interaction correction and contact hyperfine field
inferredcites →https://doi.org/10.1103/physrevb.67.174103openalex-snapshot
Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations
inferredcites →https://doi.org/10.1103/physrevb.71.115110openalex-snapshot
Core spin-polarization correction in pseudopotential-based electronic structure calculations
inferredcites →https://doi.org/10.1103/physrevb.73.045111openalex-snapshot
First-principles calculations of hyperfine parameters with the all-electron mixed-basis method
inferredcites →https://doi.org/10.1103/physrevb.74.052408openalex-snapshot
Predicting P31 NMR spectra: A tool to clarify magnetic exchange pathways in oxovanadium d1 phosphate
inferredcites →https://doi.org/10.1103/physrevb.76.035124openalex-snapshot
Pseudopotential hyperfine calculations through perturbative core-level polarization
inferredcites →https://doi.org/10.1103/physrevb.81.174412openalex-snapshot
Contact hyperfine field at Fe nuclei from density functional calculations
inferredcites →https://doi.org/10.1103/physrevb.82.075122openalex-snapshot
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1524/zkri.1994.209.9.755openalex-snapshot
Crystal structure of lithium cobalt double orthophosphate, LiCoPO4

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2
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DFT-Assisted Solid-State NMR Characterization of Defects in Li 2 MnO 3
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Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1– x NiO 2
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Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
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