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Implementation of a Density Functional Theory-Based Method for the Calculation of the Hyperfine A-tensor in Periodic Systems with the Use of Numerical and Slater Type Atomic Orbitals: Application to Paramagnetic Defects
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Calculation of NMR and EPR Parameters
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Invalidity of the ubiquitous mass‐velocity operator in quasirelativistic theories
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Three‐dimensional numerical integration for electronic structure calculations
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The Systematics of Muonium Hyperfine Constants
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Symmetry transformation of crystal wave functions
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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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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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Titanium difluoride and titanium trifluoride molecules: electron spin resonance spectra in rare-gas matrices at 4 K
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Calculation of the EPR g-Tensors of High-Spin Radicals with Density Functional Theory
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Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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Relativistic two-component calculations of electronic g-tensors that include spin polarization
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Calculation of hyperfine splitting constants with Slater-type cusp basis by the symmetry adapted cluster-configuration interaction theory
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The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
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Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects
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Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects
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The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set
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Exact relativistic analogues of the non-relativistic hyperfine structure operators
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A local exchange-correlation potential for the spin polarized case. i
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Hyperfine Structure of Cu63 and Cu65
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Origin of Effective Fields in Magnetic Materials
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Self-Consistent Equations Including Exchange and Correlation Effects
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ESR Spectrum and Structure of HC N− in KCl at 4°K
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Hyperfine Structures of Silver and Gold by the Atomic Beam Magnetic Resonance Method
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Hyperfine fields of 3dand 4dimpurities in nickel
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Localized-orbital approach to the electronic structure of anomalous muonium in diamond
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Precise density-functional method for periodic structures
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First-principles calculations of hyperfine parameters
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Ab initio molecular dynamics for liquid metals
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation
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From ultrasoft pseudopotentials to the projector augmented-wave method
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First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
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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.74.245103openalex-snapshot
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment
inferredcites →https://doi.org/10.1103/physrevb.76.035124openalex-snapshot
Pseudopotential hyperfine calculations through perturbative core-level polarization
inferredcites →https://doi.org/10.1103/physrevlett.5.498openalex-snapshot
Contribution of the Fermi Contact Term to the Magnetic Field at the Nucleus in Ferromagnets
inferredcites →https://doi.org/10.1103/physrevlett.6.277openalex-snapshot
Exchange Polarization and the Magnetic Interactions of Rare Earth Ions
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High Carrier Mobility in Single-Crystal Plasma-Deposited Diamond
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Ab Initio Study of Donor–Hydrogen Complexes for Low-Resistivity n-Type Diamond Semiconductor
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A Combined Solid-State 1h, 13c, 17o Nmr and Periodic Dft Study of Hyperfine Coupling Tensors in Paramagnetic Copper(Ii) Compounds
inferred← citeshttps://doi.org/10.1002/mrc.2655openalex-snapshot
First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids
inferred← citeshttps://doi.org/10.1002/mrc.5407openalex-snapshot
Solid‐state 35/37 Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples
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A combined solid-state 1H, 13C, 17O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds
inferred← citeshttps://doi.org/10.1021/ct100046aopenalex-snapshot
The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp109517gopenalex-snapshot
Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study
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Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals
inferred← citeshttps://doi.org/10.1038/s41524-021-00590-wopenalex-snapshot
Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
inferred← citeshttps://doi.org/10.1039/9781849734837-00264openalex-snapshot
Molecular interpretation of EPR parameters - computational spectroscopy approaches
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All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
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An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory
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Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations $-$ a path to screening materials for spin qubits
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