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Register a new userAb initio electronic structure calculation of hollandite vanadate K$_2$V$_8$O$_{16}$
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An textit{ab initio} electronic structure calculation based on the generalized gradient approximation in the density functional theory is carried out to study the basic electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$. We find that the states near the Fermi energy consist predominantly of the three $t_{2g}$-orbital components and the hybridization with oxygen $2p$ orbitals is small. The $d_{yz}$ and $d_{zx}$ orbitals are exactly degenerate and are lifted from the $d_{xy}$ orbital. The calculated band dispersion and Fermi surface indicate that the system is not purely one-dimensional but the coupling between the VO double chains is important. Comparison with available experimental data suggests the importance of electron correlations in this system.
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We consider electronic properties of hollandite vanadate K$_2$V$_8$O$_{16}$, a one-dimensional zigzag-chain system of $t_{2g}$ orbitals in a mixed valent state. We first calculate the Madelung energy and obtain the relative stability of several charge-ordering patterns to determine the most stable one that is consistent with the observed superlattice structure. We then develop the strong-coupling perturbation theory to derive the effective spin-orbit Hamiltonian, starting from the triply-degenerate $t_{2g}$ orbitals in the VO$_6$ octahedral structure. We apply an exact-diagonalization technique on small clusters of this Hamiltonian and obtain the orbital-ordering pattern and spin structures in the ground state. We thereby discuss the electronic and magnetic properties of K$_2$V$_8$O$_{16}$ including predictions on the outcome of future experimental studies.
Based on the first-principles electronic structure calculations, we predict that a chromium oxide K$_2$Cr$_8$O$_{16}$ of hollandite type should be a half-metallic ferromagnet where the Fermi level crosses only the majority-spin band, whereas the minority-spin band has a semiconducting gap. We show that the double-exchange mechanism is responsible for the observed saturated ferromagnetism. We discuss possible scenarios of the metal-insulator transition observed at low temperature and we argue that the formation of the incommensurate, long-wavelength density wave of spinless fermions caused by the Fermi-surface nesting may be the origin of the opening of the charge gap.
We report $^{51}$V nuclear magnetic resonance (NMR) and inelastic neutron scattering (INS) measurements on a quasi-1D antiferromagnet BaCo$_2$V$_2$O$_8$ under transverse field along the [010] direction. The scaling behavior of the spin-lattice relaxation rate above the N{e}el temperatures unveils a 1D quantum critical point (QCP) at $H_c^{1D}approx 4.7$ T, which is masked by the 3D magnetic order. With the aid of accurate analytical analysis and numerical calculations, we show that the zone center INS spectrum at $H_c^{1D}$ is precisely described by the pattern of the 1D quantum Ising model in a magnetic field, a class of universality described in terms of the exceptional $E_8$ Lie algebra. These excitations keep to be non-diffusive over a certain field range when the system is away from the 1D QCP. Our results provide an unambiguous experimental realization of the massive $E_8$ phase in the compound, and open new experimental route for exploring the dynamics of quantum integrable systems as well as physics beyond integrability.
We present an ab initio $GW$ self-energy calculation of the electronic structure of LaNiO$_2$. With respect to density-functional theory we find that in $GW$ the La 4$f$ states undergo an important $+$2 eV upward shift from the Fermi level, while the O 2$p$ states are pulled down by $-$1.5 eV, thus reinforcing the charge-transfer character of this material. However, $GW$ many-body effects leave the $d$-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the absence of ab initio theory, the surprises embodied in the experimental data were imputed to effects of dynamical correlations. We summarize results of ab initio investigations of linear response, performed within time-dependent density-functional theory (TDDFT), in which the unexpected features of the observed spectra are shown to be due to band-structure effects. Contrary to conventional wisdom, the response cannot be understood universally, in terms of a simple scaling with the density, on going from metal to metal (e.g., through the alkali series) --even the shape of the dispersion curve for the plasmon energy is system-specific. The second part of this article starts out with the observation that a similar ab initio study of systems with more complex electronic structures would require the availability of a realistic approximation for the dynamical many-body kernel entering the density-response function in TDDFT. Thus, we outline a diagrammatic alternative, framed within the conserving-approximation method of Baym and Kadanoff. Using as a benchmark the band gap of Si obtained in the GW approximation, together with a diagrammatic (and conserving) solution of the ensuing Bethe-Salpeter equation, we discuss issues involving conservation laws, self-consistency, and sum rules. These conceptual issues are particularly important for the development of ab initio methods for the study of dynamical response and quasiparticle band structure of strongly-correlated materials. We argue that inclusion of short-range correlations absent in the GW approximation is a must, even in Si.
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