Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
arXiv:2205.02972 · doi:10.1088/1361-648X/ac6c69
Abstract
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined self-consistently within the framework of density functional theory. The on-site and intersite Hubbard terms fix the errors associated with the electron self-interaction in the local and semilocal functionals. Inclusion of the intersite Hubbard terms in addition to the on-site Hubbard terms produces accurate phonon dispersion of the transition-metal oxides. Calculated Born effective charges and high-frequency dielectric constants are in good agreement with experiment. Our study provides a computationally inexpensive and accurate set of first-principles calculations for strongly-correlated materials and related phenomena.
References in corpus (26)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Phonons and related properties of extended systems from density-functional perturbation theory
- A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
- Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
- Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
- A First-Principles Approach to Insulators in Finite Electric Fields
- Hubbard parameters from density-functional perturbation theory
- Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
- Berry-phase treatment of the homogeneous electric field perturbation in insulators
- Screened Coulomb interaction in the maximally localized Wannier basis
- Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
- Extended DFT+U+V method with on-site and inter-site electronic interactions
- Ab-initio procedure for effective models of correlated materials with entangled band structure
- A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
- Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory
- Local correlations and hole doping in NiO: a dynamical mean field study
- Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
- Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V
- Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions
- Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
- The role of electronic correlations on the phonon modes of MnO and NiO
- Electronic structure of pristine and Ni-substituted LaFeO from near edge x-ray absorption fine structure experiments and first-principles simulations
- Transition metal oxides using quantum Monte Carlo
- Importance of intersite Hubbard interactions in -MnO: A first-principles DFT++ study
- Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions