Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems

Abstract

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.

4 pages, 2 figures

Cited by in corpus (36)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Electron-phonon interactions from first principles
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Magnetic-induced phonon anisotropy in ZnCr${}_2$O${}_4$ from first principles
• Electronic Correlation and Transport Properties of Nuclear Fuel Materials
• LDA+DMFT computation of the electronic spectrum of NiO
• Origin of Low Thermal Conductivity in Nuclear Fuels
• Local correlations and hole doping in NiO: a dynamical mean field study
• Spectral Density Functionals for Electronic Structure Calculations
• Many-Body Electronic Structure of Americium metal
• Strong Pressure Dependent Electron-Phonon Coupling in FeSe
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• Applications of DFT+DMFT in Materials Science
• The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
• Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories
• Superconductivity near the vibrational mode instability in MgCNi3
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
• Realistic many-body models for Manganese Monoxide under pressure
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Strong Effects of Cation Vacancies on the Electronic and Dynamical Properties of FeO
• Interpolative Approach for Solving the Anderson Impurity Model
• Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism
• Interplay of spin magnetism, orbital magnetism, and atomic structure in layered van der Waals ferromagnet VI${}_3$
• Magnetic Fluctuations and the Spin-Orbit Interaction in Mott Insulating CoO
• Quantum Many-Body Theory for Exciton-Polaritons in Semiconductor Mie Resonators in the Non-Equilibrium
• Reciprocal space study of Heisenberg exchange interactions in ferromagnetic metals
• Noncollinear magnetic sampling method for paramagnetic Mott insulator MnO
• Effects of paramagnetic fluctuations on the thermochemistry of MnO (100) surfaces in the oxygen evolution reaction
• Lattice dynamics of palladium in the presence of electronic correlations
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Superconductivity in black phosphorus and the role of dynamical screening
• Response to comment on "Spin-lattice coupling and the emergence of the trimerized phase in the $S=1$ kagome antiferromagnet Na${}_2$Ti${}_3$Cl${}_8$", Phys. Rev. Lett. 124, 167203 (2020)