Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO${}_3$ and NaOsO${}_3$

Abstract

Despite similar chemical compositions, LiOsO${}_3$ and NaOsO${}_3$ exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO${}_3$ is a polar bad metal with a rhombohedral $R3c$ structure without the presence of long-range magnetic order, whereas NaOsO${}_3$ is a $G$-type antiferromagnetic insulator with an orthorhombic $Pnma$ structure. By means of comparative first-principles DFT+$U$ calculations with the inclusion of the spin-orbit coupling, we ($i$) identify the origin of the different structural ($R3c$ vs. $Pnma$) properties using a symmetry-adapted soft mode analysis, ($ii$) provide evidence that all considered exchange-correlation functionals (LDA, PBE, PBEsol, SCAN, and HSE06) and the spin disordered polymorphous descriptions are unsatisfactory to accurately describe the electronic and magnetic properties of both systems simultaneously, and ($iii$) clarify that the distinct electronic (metallic vs. insulating) properties originates mainly from a cooperative steric and magnetic effect. Finally, we find that although at ambient pressure LiOsO${}_3$ with a $Pnma$ symmetry and NaOsO${}_3$ with a $R\bar{3}c$ symmetry are energetically unfavorable, they do not show soft phonons and therefore are dynamically stable. A pressure-induced structural phase transition from $R3c$ to $Pnma$ for LiOsO${}_3$ is predicted, whereas for NaOsO${}_3$ no symmetry change is discerned in the considered pressure range.

arXiv comment9 pages, 9 figures

References in corpus (45)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• The Alloy Theoretic Automated Toolkit: A User Guide
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Correlated quantum phenomena in the strong spin-orbit regime
• Calculations of Hubbard U from first-principles
• A ferroelectric-like structural transition in a metal
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• Origin of band gaps in 3d perovskite oxides
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Magnetically driven metal-insulator transition in NaOsO3
• Continuous metal-insulator transition of the antiferromagnetic perovskite NaOsO3
• Static vs. dynamical mean field theory of Mott antiferromagnets
• Origin of Polar Distortion in LiNbO3-type "Ferroelectric" Metals: Role of A-site Instability and Short-Range Interactions
• Quasiparticle evolution and pseudogap formation in V2O3: An infrared spectroscopy study
• Assessing the SCAN functional for itinerant electron ferromagnets
• Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Dual nature of the ferroelectric and metallic state in LiOsO${}_3$
• Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3
• Parametrization of LSDA+$U$ for noncollinear magnetic configurations: Multipolar magnetism in UO${}_2$
• Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films
• Giant spin-phonon-electronic coupling in a 5d oxide
• Converged GW quasiparticle energies for transition metal oxide perovskites
• Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• First-principle study of octahedral tilting and Ferroelectric like transition in metallic LiOsO3
• Accounting for spin fluctuations beyond LSDA in the density functional theory
• Electronic structure and magnetic properties of NaOsO${}_3$
• Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO${}_3$
• U(1)$\times$SU(2) Gauge Invariance Made Simple for Density Functional Approximations
• Infrared evidence of a Slater metal-insulator transition in NaOsO3
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Electron and hole doping in the relativistic Mott insulator Sr${}_2$IrO${}_4$: a first-principles study using band unfolding technique
• Electronic correlation assisted ferroelectric metallic state in LiOsO${}_3$
• Pressure-induced enhancement of non-polar to polar transition temperature in metallic LiOsO${}_3$
• Evolution of the magnetic excitations in NaOsO${}_3$ through its metal-insulator transition
• Spin-orbit coupling and correlations in three-orbital systems
• Crossover from itinerant to localized magnetic excitations through the metal-insulator transition in NaOsO${}_{\text{3}}$
• Possible origin of the absence of magnetic order in LiOsO${}_3$: Spin-orbit coupling controlled ground state
• Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO${}_3$

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• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• First-principles Landau-like potential for BiFeO${}_3$ and related materials
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• On the connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO${}_3$
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