Nonlocal Excitations and 1/8 Singularity in Cuprates

Momentum-dependent excitation spectra of the two-dimensional Hubbard model on the square lattice have been investigated at zero temperature on the basis of the full self-consistent projection operator method in order to clarify nonlocal effects of electron correlations on the spectra. It is found that intersite antiferromagnetic correlations cause shadow bands and enhance the Mott-Hubbard splittings near the half-filling. Furthermore nonlocal excitations are shown to move the critical doping concentration $\delta^{\ast}_{h}$, at which the singular quasiparticle peak is located just on the Fermi level, from $\delta^{\ast}_{h}=0.153$ (the single-site value) to $\delta^{\ast}_{h}=0.123$. The latter suggests the occurance of an instability such as the stripe at $\delta^{\ast}_{h}=1/8$.Comment: 4 pages, 5 figures; to be published in the Journal of Korean Physical Society (ICM12

Local-Ansatz Approach with Momentum Dependent Variational Parameters to Correlated Electron Systems

A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle weight have been calculated for the half-filled band Hubbard model in infinite dimensions. It is shown that the new wavefunction improves the local-ansatz approach (LA) proposed by Stollhoff and Fulde. Especially, calculated momentum distribution functions show a reasonable momentum dependence. The result qualitatively differs from those obtained by the LA and the Gutzwiller wavefunction. Furthermore, the present approach combined with the projection operator method CPA is shown to describe quantitatively the excitation spectra in the insulator regime as well as the critical Coulomb interactions for a gap formation in infinite dimensions.Comment: To be published in Phys. Soc. Jpn. 77 No.11 (2008

Kink Structure in the Quasiparticle Band of Doped Hubbard Systems

By making use of the self-consistent projection operator method with high-momentum and high-energy resolutions, we find a kink structure in the quasiparticle excitation spectrum of the two-dimensional Hubbard model in the underdoped regime. The kink is caused by a mixing between the quasiparticle state and excitations with short-range antiferromagnetic order. We suggest that this might be the origin of the strong concentration dependence of the 'kink' found in La_{2-x}Sr_{x}CuO_{4} (x=0.03-0.07).Comment: 3 pages, 4 figures. to be published in J. Phys. Soc. Jpn., Vol. 74, No. 9, September 15, 200

First-principles dynamical CPA to finite-temperature magnetism of transition metals

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in transition metals and compounds. The theory takes into account the single-site dynamical charge and spin fluctuations using the functional integral technique as well as an effective medium. Numerical results for Fe, Co, and Ni show that the theory explains quantitatively the high-temperature properties such as the effective Bohr magneton numbers and the excitation spectra in the paramagnetic state, and describes the Curie temperatures semiquantitatively.Comment: ICM'09 Proceeding

First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures ($T_{\rm C}$) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; $T_{\rm C}$ for Fe and Co are overestimated by a factor of 1.8, while $T_{\rm C}$ in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 $\mu_{\rm B}$ (Fe), 3.0 $\mu_{\rm B}$ (Co), and 1.6 $\mu_{\rm B}$ (Ni), being in agreement with the experimental ones. Overestimate of $T_{\rm C}$ in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.Comment: 10 pages, 13 figure

Evidence of Strong Electron Correlations in Gamma-Iron

Single-particle excitation spectra of gamma-Fe in the paramagnetic state have been investigated by means of the first-principles dynamical coherent potential approximation theory which has recently been developed. It is found that the central peak in the density of states consisting of the t2g bands is destroyed by electron correlations, and the Mott-Hubbard type correlated bands appear. The results indicate that the gamma-Fe can behave as correlated electrons at high temperatures.Comment: 7 pages, 3 figures, to be published in J. Phys. Soc. Jpn. Vol.78, No.9 (2009

Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied to the investigations of a systematic change of excitation spectra in $3d$ transition metals from Sc to Cu at finite temperatures. It is shown that the dynamical effects damp main peaks in the densities of states (DOS) obtained by the local density approximation to the density functional theory, reduce the band broadening due to thermal spin fluctuations, create the Mott-Hubbard type bands in the case of fcc Mn and fcc Fe, and create a small hump corresponding to the `6 eV' satellite in the case of Co, Ni, and Cu. Calculated DOS explain the X-ray photoelectron spectroscopy data as well as the bremsstrahlung isochromat spectroscopy data. Moreover, it is found that screening effects on the exchange energy parameters are significant for understanding the spectra in magnetic transition metals.Comment: To be published in Phys. Rev.