Electronic structure theory of the hidden order material URu${}_2$Si${}_2$

Abstract

We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu${}_2$Si${}_2$. We have performed relativistic full-potential calculations on the basis of the density functional theory (DFT), employing different exchange-correlation functionals to treat electron correlations within the open $5f$-shell of uranium. Specifically, we investigate---through a comparison between calculated and low-temperature experimental properties---whether the $5f$ electrons are localized or delocalized in URu${}_2$Si${}_2$. We also performed dynamical mean field theory calculations (LDA+DMFT) to investigate the temperature evolution of the quasi-particle states at 100~K and above, unveiling a progressive opening of a quasi-particle gap at the chemical potential when temperature is reduced. A detailed comparison of calculated properties with known experimental data demonstrates that the LSDA and GGA approaches, in which the uranium $5f$ electrons are treated as itinerant, provide an excellent explanation of the available low-temperature experimental data of the PM and LMAF phases. We show furthermore that due to a materials-specific Fermi surface instability a large, but partial, Fermi surface gapping of up to 750 K occurs upon antiferromagnetic symmetry breaking. The occurrence of the HO phase is explained through dynamical symmetry breaking induced by a mode of long-lived antiferromagnetic spin-fluctuations. This dynamical symmetry breaking model explains why the Fermi surface gapping in the HO phase is similar but smaller than that in the LMAF phase and it also explains why the HO and LMAF phases have the same Fermi surfaces yet different order parameters. Suitable derived order parameters for the HO are proposed to be the Fermi surface gap or the dynamic spin-spin correlation function.

23 pages, 20 figures

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• Quantum criticality
• Imaging the Fano Lattice to 'Hidden Order' Transition in URu2Si2
• Hidden order in 1D Bose insulators
• Arrested Kondo effect and hidden order in URu_2Si_2
• Exotic Superconducting Properties in the Electron-Hole Compensated Heavy Fermion `Semimetal' URu2Si2
• Visualizing the Formation of the Kondo Lattice and the Hidden Order in URu2Si2
• Gapped itinerant spin excitations account for missing entropy in the hidden order state of URu${}_2$Si${}_2$
• Fermi surface instability at the hidden-order transition of URu2Si2
• Why the hidden order in URu2Si2 is still hidden - one simple answer
• Spin Glass Order Induced by Dynamic Frustration
• Interplay between SDW and induced local moments in URu2Si2
• Parasitic small-moment-antiferromagnetism and non-linear coupling of hidden order and antiferromagnetism in URu2Si2 observed by Larmor diffraction
• Precise study of the resonance at Q0=(1,0,0) in URu2Si2
• Electronic structure and non-magnetic character of $\delta$-Pu-Am alloys
• Competition between hidden order and antiferromagnetism in URu_2Si_2 under uniaxial stress studied by neutron scattering
• Competing Ordered Phases in URu2Si2: Hydrostatic Pressure and Re-substitution
• Mesoscopic Phase Coherence in a Quantum Spin Fluid
• Possible Phase Transition Deep Inside the Hidden Order Phase of Ultraclean URu2Si2
• Complex Landau Ginzburg Theory of the Hidden Order in URu_2Si_2
• The degree of 5f electron localization in URu2Si2: electron energy-loss spectroscopy and spin-orbit sum rule analysis
• Electrical Resistivity and Thermal Expansion Measurements of URu2Si2 under Pressure
• Pressure dependence of the magnetization of URu2Si2
• Anisotropic inelastic scattering and its interplay with superconductivity in URu${}_2$Si${}_2$
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Cited by in corpus (62)

• Colloquium: Hidden Order, Superconductivity, and Magnetism -- The Unsolved Case of URu2Si2
• Emergent Rank-5 'Nematic' Order in URu2Si2
• Hidden Order Behaviour in URu2Si2 (A Critical Review of the Status of Hidden Order in 2014)
• First-principles theory of magnetic multipoles in condensed matter systems
• Spin nematic state as a candidate of the hidden order phase of URu${}_2$Si${}_2$
• Observation of the hybridization gap and Fano resonance in the Kondo lattice URu2Si2
• Hidden order and beyond: an experimental-theoretical overview of the multifaceted behavior of URu${}_2$Si${}_2$
• Photoemission Imaging of 3D Fermi Surface Pairing at the Hidden Order Transition in URu2Si2
• Hidden and antiferromagnetic order as a rank-5 superspin in URu2Si2
• Cyclotron Resonance in the Hidden-Order Phase of URu2Si2
• Resonant x-ray spectroscopy of uranium intermetallics at the U $M_{4,5}$ edges
• Optical spectroscopy shows that the normal state of URu${}_2$Si${}_2$ is an anomalous Fermi liquid
• Spin and orbital hybridization at specifically nested Fermi surfaces in URu${}_2$Si${}_2$
• Momentum-resolved evolution of the Kondo lattice into 'hidden-order' in URu2Si2
• Anomalous Femtosecond Quasiparticle Dynamics of Hidden Order State in URu${}_2$Si${}_2$
• Dual nature of 5$f$ electrons in the isostructural UM${}_2$Si${}_2$ family: from antiferro- to Pauli paramagnetism via hidden order
• Spectroscopic determination of the atomic f-electron symmetry underlying hidden order in URu${}_2$Si${}_2$
• Field-induced spin-density wave beyond hidden order in URu2Si2
• Signatures of hidden order symmetry in torque oscillations, elastic constant anomalies and field induced moments in URu2Si2
• Symmetry and correlations underlying Hidden Order in URu2Si2
• Probing 5f-state configurations in URu2Si2 with U L3-edge resonant x-ray emission spectroscopy
• Symmetry of the Excitations in the Hidden Order State of URu2Si2
• Hybridization gap and anisotropic far-infrared optical conductivity of URu2Si2
• Hidden Order Transition in URu2Si2 and the Emergence of a Coherent Kondo Lattice
• Study of the magnetic properties of URu2Si2 under uniaxial stress by neutron scattering
• Hastatic Order in URu2Si2 : Hybridization with a Twist
• Theory of Scanning Tunneling Spectroscopy: from Kondo Impurities to Heavy Fermion Materials
• Hidden order pseudogap in URu${}_2$Si${}_2$
• High-Field Fermi Surface Properties in the Low Carrier Heavy Fermion Compound URu2Si2
• Quantum-well states at the surface of the heavy-fermion superconductor URu${}_2$Si${}_2$
• Absence of a static in-plane magnetic moment in the "hidden-order" phase of URu${}_2$Si${}_2$
• Pressure-Tuned Point-Contact Spectroscopy of URu2Si2 from Hidden Order to Antiferromagnetic States: Similarity of the Fermi Surface Gapping
• Lattice dynamics of the heavy fermion compound URu${}_2$Si${}_2$
• Fermi Surface Reconstruction inside the Hidden Order Phase of URu2Si2 Probed by Thermoelectric Measurements
• Singlet magnetism in intermetallic UGa${}_2$ unveiled by inelastic x-ray scattering
• Multipole order and global/site symmetry in the hidden order phase of URu2Si2
• Isoelectronic perturbations to $f$-$d$-electron hybridization and the enhancement of hidden order in URu${}_2$Si${}_2$
• Hybridization gap versus hidden order gap in URu${}_2$Si${}_2$ as revealed by optical spectroscopy
• Observation of Multiple-Gap Structure in Hidden Order State of URu2Si2 from Optical Conductivity
• ARPES/STM study of the surface terminations and 5$f$-electron character in URu${}_2$Si${}_2$
• Cyclotron resonance study of quasiparticle mass and scattering rate in the hidden-order and superconducting phases of URu2Si2
• Detailed optical spectroscopy of the hybridization gap and the hidden order transition in high quality URu${}_2$Si${}_2$ single crystals
• Fermi surface in the hidden-order state of URu${}_2$Si${}_2$ under intense pulsed magnetic fields up to 81~T
• Fermi-Surface Selective Determination of the $\mathbf{g}$-Factor Anisotropy in URu${}_2$Si${}_2$
• Exceptional Ising Magnetic Behavior of Itinerant Spin-polarized Carriers in URu2Si2
• Basal-Plane Nonlinear Susceptibility: A Direct Probe of the Single-Ion Physics in URu2Si2
• Magnetic structure in U(Ru0.92Rh0.08)2Si2 single crystal studied by neutron diffraction in static magnetic fields up to 24 T
• From hidden-order to antiferromagnetism: electronic structure changes in Fe-doped URu${}_2$Si${}_2$
• Magnetic-field-induced chiral hidden order in URu2Si2
• Tunneling spectroscopy of the superconducting state of URu2Si2
• Global perspectives of the bulk electronic structure of URu${}_2$Si${}_2$ from angle-resolved photoemission
• Anisotropic Kondo pseudo-gap in URu2Si2
• Efficient Method for Prediction of Meta-stable/Ground Multipolar Ordered States and its Application in Monolayer $\alpha$-\ce{RuX3} (X=Cl,I)
• Fe substitution in URu${}_2$Si${}_2$: singlet magnetism in an extended Doniach phase diagram
• Coherent energy scale revealed by ultrafast dynamics of UX${}_3$ (X=Al, Sn, Ga) single crystals
• Hidden order symmetry and superconductivity in URu2Si2 investigated by quasiparticle interference
• Collective spin resonance excitation in the gapped itinerant multipole hidden order phase of URu2Si2
• Quasiparticle Relaxation Dynamics in URu${}_{2-x}$Fe${}_x$Si${}_2$ Single Crystals
• Recent Progress of Point Contact Spectroscopy as a Probe of Correlated Electron States
• URu${}_2$Si${}_2$ under intense magnetic fields: from hidden order to spin-density wave
• Phenomenological theory of the superconducting state inside the hidden-order phase of URu${}_2$Si${}_2$
• Unified Theory of Hastatic order and Antiferromagnetism in URu${}_2$Si${}_2$