Phase Diagram of Na${}_x$CoO${}_2$ Studied by Gutzwiller Density Functional Theory

Abstract

The ground states of Na${}_x$CoO${}_2$ ($0.0<x<1.0$) is studied by the LDA+Gutzwiller approach, where charge transfer and orbital fluctuations are all self-consistently treated {\it ab-initio}. In contrast to previous studies, which are parameter-dependent, we characterized the phase diagram as: (1) Stoner magnetic metal for $x>0.6$ due to $a_{1g}$ van-Hove singularity near band top; (2) correlated non-magnetic metal without $e_g^{\prime }$ pockets for $0.3<x<0.6$; (3) $e_g^{\prime }$ pockets appear for $x<0.3$, and additional magnetic instability involves. Experimental quasi-particle properties is well explained, and the $a_{1g}$-$e_g^{\prime }$ anti-crossing is attributed to spin-orbital coupling.

arXiv comment4 pages, 3 figures

References in corpus (28)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Spin entropy as the likely source of enhanced thermopower in $\rm\bf Na_xCo_2O_4
• Charge-ordering, commensurability and metallicity in the phase diagram of layered Na(x)CoO(2)
• Electronic structure and magnetism in Ru based perovskites
• Full orbital calculation scheme for materials with strongly correlated electrons
• Fermi surface and quasiparticle dynamics of Na(x)CoO2 {x=0.7} investigated by Angle-Resolved Photoemission Spectroscopy
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Magnetic ordering and spin waves in $\mathbf{N}{\mathbf{a}}_{0.82}\mathbf{Co}{\mathbf{O}}_2$
• Fermi surface evolution and Luttinger theorem in Na${}_x$CoO${}_2$: a systematic photoemission study
• Magnetic Phase Diagram of Ca2-xSrxRuO4 Governed by Structural Distortions
• ARPES on Na${}_{0.6}$CoO${}_2$: Fermi surface, extended flat dispersion, and unusual band splitting
• Ferromagnetic in-plane spin fluctuations in NaxCoO2 observed by neutron inelastic scattering
• Static magnetic order in Na${}_{0.75}$CoO${}_2$ detected by muon spin rotation and relaxation
• Three-Dimensional Spin Fluctuations in Na0.75CoO2
• Electron correlation and Fermi surface topology of Na${}_x$CoO${}_2$
• Doping effects on the electronic and structural properties of CoO2: An LSDA+U study
• Neutron scattering study of novel magnetic order in Na0.5CoO2
• Low-lying quasiparticle states and hidden collective charge instabilities in parent cobaltate superconductors (NaxCoO2)
• Complete d-Band Dispersion and the Mobile Fermion Scale in NaxCoO2
• The Fermi surface of Na${}_x$CoO${}_2$
• Effect of Dynamical Coulomb Correlations on the Fermi Surface of Na_0.3CoO_2
• Quasiparticle coherence and the nature of the metal-insulator phase transition in Na${}_x$CoO${}_2$
• Electronic Correlations in CoO2, the Parent Compound of Triangular Cobaltates
• LDA+Gutzwiller Method for Correlated Electron Systems
• Anisotropic quasiparticle renormalization in Na0.73CoO2: role of inter-orbital interactions and magnetic correlations
• The low-energy ARPES and heat capacity of Na${}_{0.3}$CoO${}_2$: A DMFT study
• Itinerant in-plane magnetic fluctuations and many-body correlations in Na${}_x$CoO${}_2$
• Charge and Spin Ordering in Insulating Na${}_{0.5}$CoO${}_2$: Effects of Correlation and Symmetry

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