Correlation effects in total energy of transition metals and related properties

Dynamics and Spectral Weights of Shake-up Valence Excitations in Transition Metal K-edge Resonant Inelastic X-ray Scattering

Using a model Hamiltonian, we discuss how we could interpret data obtained from transition metal $K$-edge resonant inelastic x-ray scattering (RIXS) experiments. By analyzing the creation of valence excitations from the screening of the core hole and calculating corresponding RIXS spectra for metals and insulators, we find that the probability for excitations depends not only on the total energy but also on the asymmetric screening dynamics between electrons and holes.

Crossover of high and low spin states in transition metal complexes

The stability of high vs. low spin states of transition metal complexes has been interpreted by ligand field theory, which is a perturbation theory of the electron-electron interaction. The present first principles calculation of a series of five cobalt complexes shows that the electron-electron interaction energy difference between the two states (i) exhibits the opposite trend to the total energy difference as the ligand nuclear charge varies, and (ii) is three or four orders of magnitude greater than the total energy difference. A new interpretation of the crossover of high and low spin sta…

Insulator-metal transition shift related to magnetic polarons in La0.67-xYxCa0.33MnO3

The magnetic transport properties have been measured for La0.67-xYxCa0.33MnO3 (0 <= x <= 0.14) system. It was found that the transition temperature Tp almost linearly moves to higher temperature as H increases. Electron spin resonance confirms that above Tp, there exist ferromagnetic clusters. From the magnetic polaron point of view, the shift of Tp vs. H was understood, and it was estimated that the size of the magnetic polaron is of 9.7~15.4 angstrom which is consistent with the magnetic correlation length revealed by the small-angle neutron-scattering technique. The transport properties at …

Optical investigations on $Y_{2-x} Bi_x Ru_2 O_7$: Electronic structure evolutions related to the metal-insulator transition

Optical conductivity spectra of cubic pyrochlore $Y_{2-x} Bi_x Ru_2 O_7$ (0.0$\leq ${\it x}$\leq $2.0) compounds are investigated. As a metal-insulator transition (MIT) occurs around {\it x}$=$0.8, large spectral changes are observed. With increase of {\it x}, the correlation-induced peak between the lower and the upper Hubbard bands seems to be suppressed, and a strong mid-infrared feature is observed. In addition, the $p-d$ charge transfer peak shifts to the lower energies. The spectral changes cannot be explained by electronic structural evolutions in the simple bandwidth-controlled MIT pic…

Note on possibility of proximity induced spontaneous currents in superconductor/normal metal heterostructures

We analyse the possibility of the appearance of spontaneous currents in proximated superconducting/normal metal (S/N) heterostructure when Cooper pairs penetrate into the normal metal from the superconductor. In particular, we calculate the free energy of the S/N structure. We show that whereas the free energy of the N film $F_{N}$ in the presence of the proximity effect increases compared to the normal state, the total free energy, which includes the boundary term $F_{B}$, decreases. The condensate current decreases $F_{N}$, but increases the total free energy making the current-carrying stat…

Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates

A full implementation of the $ab$ $initio$ density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations is proposed and implemented. The method is applied to the structural and metal-insulator transitions of the rare earth nickelate perovskites as a function of rare earth ion, pressure, and temperature. In contrast to previous DFT and DFT+$U$ theories, the present method accounts for the experimentally observed structure of $La$NiO$_3$ and the insulating nature of the other perovskites, and quantitatively reproduces th…

高导电金属中手性相关反常霍尔效应的符号反转与非单调性

Sign-reversal and non-monotonicity of chirality-related anomalous Hall effect in highly conductive metals

本文通过散射率分析揭示高导电金属中手性相关反常霍尔效应非单调性与符号反转的两个来源：长短程自旋关联竞争及高场下自旋关联非单调性，阐明霍尔效应对局域自旋关联的反映机制。

Ferromagnetism in two band metals: Combined effect of Coulomb correlation, hybridization and band widths

We study the possibility of ferromagnetism in metals. The metal is described by two hybridized bands one of which includes Hubbard correlation whereas the other is uncorrelated. We parametrize the ratio of the band widths and their centers as well. The original Hamiltonian is transformed in an effective and simpler one. Only one site retains the full correlation (U) while in the others acts as an internal field, the self-energy, in the framework of an alloy analogy approximation. This field, in turn, is self-consistently determined by imposing the translational invariance of the problem. For s…

Charge-induced maximal spin states of a polynuclear transition-metal complex

We theoretically investigate the ground state spin of a polynuclear transition-metal complex as a function of the number of added electrons taking into account strong electron correlations. Our phenomenological model of the so-called [$2\times2$]-grid molecule incorporates the relevant electronic degrees of freedom on the four transition-metal centers (either Fe$^{2+}$ or Co$^{2+}$) and the four organic bridging ligands. Extra electrons preferably occupy redox orbitals on the ligands. Magnetic interactions between these ligands are mediated by transition-metal ions {\em and vice versa}. Using …

Optical investigations on electronic structure changes related to the metal-insulator transition in VO2 film

We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7 eV and a charge transfer peak around 4.0 eV. As temperature goes above the metal-insulator transition temperature near 340 K, a large portion of the spectral weight of the peak around 4.0 eV becomes redistributed and a Drude-like peak appears. We initially applied the band picture to explain the details of the spectral weight changes, especially the temperat…

Metal-insulator transition of the Kagome lattice fermions at 1/3 filling

We discuss the metal-insulator transition of the spinless fermion model on the Kagomé lattice at 1/3-filling. The system is analyzed using exact diagonalization, the density-matrix renormalization group methods and the random phase approximation. In the strong-coupling region, the charge-ordered ground state is consistent with the predictions of the effective model with a plaquette order. We find that the qualitative properties of the metal-insulator transition are totally different depending on the sign of the hopping integrals, reflecting the difference of band structure at the Fermi level.