Mass enhancement in 3d and s-p perovskites from symmetry breaking

Abstract

In some d-electron oxides the measured effective mass m(exptl) has long been known to be significantly larger than the model effective mass m(model) deduced from mean-field band theory, i.e., m(exptl) = beta * m(model), where beta > 1 is the "mass enhancement", or "mass renormalization" factor. Previous applications of density functional theory (DFT), based on the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement, a fact that was taken as evidence of strong electronic correlation being the exclusive enabling physics. The current paper reports that known modalities of energy-lowering symmetry-broken spin and structural effects included in mean-field DFT show mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO3, SrTiO3, BaTiO3, and LaMnO3 as well as p-electron perovskites CsPbI3 and SrBiO3, including metals (SrVO3) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. The paper analyzes the contributions of different symmetry-broken modalities to mass enhancement, finds common effects in the range of d- as well as p-electron perovskites. Thus, symmetry breaking in mean-field theory could describe effects that were previously attributed exclusively to complex correlated treatments. Indeed, broken symmetries are often experimentally observed, e.g., octahedral tilting, Jahn-Teller distortions, or bond disproportionation, and often provide intuitive explanations in terms of degeneracy removal due to lowering of structural symmetry, or as shifting of band energies in explainable directions.

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• The Disorder Origin of Raman Scattering In Perovskites Single Crystals
• Microscopic picture of paraelectric perovskites from structural prototypes
• Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Symmetry breaking in vanadium trihalides
• Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8
• Robustness of electronic screening effects in electron spectroscopies: example of V${}_2$O${}_5$
• Multicomponent magneto-orbital order and magneto-orbitons in monolayer VCl3
• Spontaneous off-stoichiometry as the knob to control dielectric properties of gapped metals
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Hexagonal-to-base-centered-orthorhombic $4Q$ charge density wave order in kagome metals KV${}_3$Sb${}_5$, RbV${}_3$Sb${}_5$, and CsV${}_3$Sb${}_5$