Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods

Abstract

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g. plane waves vs. atomic orbitals)

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Cited by in corpus (42)

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• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• Antiferromagnetic Domain Wall Motion Induced by Spin Waves
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Second-principles method including electron and lattice degrees of freedom
• A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules
• Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Exchange interactions in transition metal oxides: The role of oxygen spin polarization
• Ordering and multiple phase transitions in ultra-thin nickelate superlattices
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide
• Improved electronic structure and magnetic exchange interactions in transition metal oxides
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• Interplay between multipolar spin interactions, Jahn-Teller effect and electronic correlation in a $J_{eff}=\frac{3}{2}$ insulator
• Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti${}_4$O${}_7$ Magnéli phase
• Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
• Large band offset as driving force of 2-dimensional electron confinement: the case of SrTiO${}_3$/SrZrO${}_3$ interface
• Charge doping and large lattice expansion in oxygen-deficient heteroepitaxial WO3
• Semimetal-antiferromagnetic insulator transition in graphene induced by biaxial strain
• Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
• Exchange-striction driven ultrafast nonthermal lattice dynamics in NiO
• Dielectric properties of strained NiO thin films
• Electronic and magnetic properties of Ti4O7 predicted by self-interaction corrected density functional theory
• Influence of inter-sublattice coupling on the terahertz nutation spin dynamics in antiferromagnets
• Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
• Theoretical prediction of antiferromagnetism in layered perovskite Sr${}_2$TcO${}_4$
• Hidden orders in spin-orbit entangled correlated insulators
• Terahertz spin dynamics driven by a field-derivative torque
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Pulsed Laser Deposition of Rocksalt Magnetic Binary Oxides
• A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations
• Artificial quantum confinement in LAO3/STO heterostructure
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Lattice dynamics and spin-phonon interaction in strained NiO films
• Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Multi-gap absorption in CaCu${}_3$Ti${}_4$O${}_{12}$ and the predictivity of ab initio methods
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO