Searcharxiv⌕ Search

arXiv subjects

A. Yamasaki

Publications and source records attributed to A. Yamasaki.

33 records · Page 2Linked to original sources
arXiv2006

Static vs. dynamical mean field theory of Mott antiferromagnets

Studying the antiferromagnetic phase of the Hubbard model by dynamical mean field theory, we observe striking differences with static (Hartree-Fock) mean field: The Slater band is strongly renormalized and spectral weight is transferred to spin-polaron side bands. Already for intermediate values of the interaction $U$ the overall bandwidth is larger than in Hartree-Fock, and the gap is considerably smaller. Such differences survive any renormalization of $U$. Our photoemission experiments for Cr-doped V$_2$O$_3$ show spectra qualitatively well described by dynamical mean field theory.

cond-mat.str-el↗
arXiv2006

Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type

Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is not a Mott-Hubbard transition, but is caused by orbital splitting of the majority-spin eg bands. For LaMnO3 to be insulating at pressures below 32 GPa, both on-site Coulomb repulsion and Jahn-Teller distortion are needed.

cond-mat.str-el↗
arXiv2005

How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site DMFT approximation, it was recently shown[1] that simultaneously with the Mott transition there occurs a strong suppression of orbital fluctuations due to splitting of the t2g levels. The present paper reviews and expands this work, in particular in the direction of exposing the underlying chemical mechanisms by means of ab initio LDA Wannier functions generated with the NMTO method. The Wannier functions for the t2g band exhibit covalency between the transition-metal t2g, the large cation-d, and the oxygen-p states; this covalency, which increases along the series, turns out to be responsible not only for the splittings of the t2g levels, but also for non-cubic perturbations of the hopping integrals, both of which are decisive for the Mott transition. We find good agreement with the optical and photoemission spectra, with the crystal-field splittings and orbital polarizations recently measured for the titanates, and with the metallization volume for LaTiO3. The metallization volume for YTiO3 is predicted. Using super-exchange theory, we reproduce the observed magnetic orders in LaTiO3 and YTiO3, but the results are sensitive to detail, in particular for YTiO3 which, without the Jahn-Teller distortion, would be AFM C- or A-type, rather than FM. Finally, we show that it possible to unfold the orthorhombic t2g LDA bandstructure to a pseudocubic zone. In this zone, the lowest band is separated from the two others by a direct gap and has a width, W_I, which is significantly smaller than that, W, of the entire t2g band. The progressive GdFeO3-type distortion favours electron localization by decreasing W, by increasing the splitting of the t2g levels and by decreasing W_I. Our conclusions concerning the roles of GdFeO3-type and JT distortions agree with those of Mochizuki and Imada [2].

cond-mat.str-el↗
arXiv2005

Electronic structure of A-type antiferomagnetic LaMnO_3 by GW approximation

The electronic structure of the A-type antiferromagnetic insulator LaMnO3 is investigated by the GW approximation. The band gap and spectrum are in a good agreement with experimental observation. The on-site/off-site dynamical screened Coulomb interaction on Mn sites is also calculated. Comparison with the results by the Hartree-Fock and the static COHSEX approximations is discussed in detail. The dynamical screening effect is important for the band gap and widths.

cond-mat.str-el↗
arXiv2005

Electron correlations and bond-length fluctuations in copper oxides: from Zhang--Rice singlets to correlation bags

We perform first principles, multiconfiguration calculations on clusters including several CuO$_6$ octahedra and study the ground-state electron distribution and electron--lattice couplings when holes are added to the undoped $d^9 p^6$ configuration. We find that the so-called Zhang--Rice state on a single CuO$_4$ plaquette is nearly degenerate with a state whose leading configuration is of the form Cu $d^9$-- O $p^5$-- Cu $d^9$. A strong coupling between the electronic and nuclear motion gives rise to large inter-site charge transfer effects for half-breathing displacements of the oxygen ions. Under the assumption of charge segregation into alternating hole-free and hole-rich stripes of Goodenough \cite{jbg_02,jbg_03}, our results seem to support the vibronic mechanism and the traveling charge-density wave model from Refs.\cite{jbg_02,jbg_03} for the superconductivity in copper oxides.

cond-mat.str-el↗
arXiv2005

Charge dynamics in strongly correlated one-dimensional Cu-O chain systems revealed by inelastic X-ray scattering

We report on the Cu 1s resonant inelastic X-ray scattering (RIXS) of Cu-O one-dimensional (1D) strongly correlated insulator systems with contrasting atomic arrangements, namely edge-sharing CuGeO3 and corner-sharing Sr2CuO3. Owing to good statistics of the high-resolution RIXS data, so far unresolved fine structures are revealed. Detailed photon-energy and momentum dependence of the RIXS spectra in comparison with theoretical calculations has clarified the natures of the low-energy charge excitations and hybridization of the electronic states.

cond-mat.str-el↗
arXiv2005

Near degeneracy and pseudo Jahn-Teller effects in mixed-valence ladders: the phase transition in NaV$_2$O$_5$

We analyze the electronic structure of a mixed-valence ladder system. We find that structural anisotropy and complex electron correlations lead to on-rung charge localization and insulating character. Charge fluctuations within the rung of the ladder interact strongly to the lattice degrees of freedom, which gives rise to large pseudo Jahn--Teller effects. The phase transition in NaV$_2$O$_5$ should be driven by this kind of mechanism.

cond-mat.str-el↗
arXiv2004

Technique for bulk Fermiology by photoemission applied to layered ruthenates

We report the Fermi surfaces of the superconductor Sr2RuO4 and the non-superconductor Sr1.8Ca0.2RuO4 probed by bulk-sensitive high-energy angle-resolved photoemission. It is found that there is one square-shaped hole-like, one square-shaped electron-like and one circle-shaped electron-like Fermi surface in both compounds. These results provide direct evidence for nesting instability giving rise to magnetic fluctuations. Our study clarifies that the electron correlation effects are changed with composition depending on the individual band.

cond-mat.str-el↗
arXiv2004

Filling of the Mott-Hubbard gap in the high temperature photoemission spectrum of (V_0.972Cr_0.028)_2O_3

Photoemission spectra of the paramagnetic insulating (PI) phase of (V_0.972Cr_0.028)_2O_3, taken in ultra high vacuum up to the unusually high temperature (T) of 800 K, reveal a property unique to the Mott-Hubbard (MH) insulator and not observed previously. With increasing T the MH gap is filled by spectral weight transfer, in qualitative agreement with high-T theoretical calculations combining dynamical mean field theory and band theory in the local density approximation.

cond-mat.str-el↗
arXiv2004

Possible Kondo resonance in PrFe4P12 studied by bulk-sensitive photoemission

Pr 4f electronic states in Pr-based filled skutterudites PrT4X12(T=Fe and Ru; X=P and Sb) have been studied by high-resolution bulk-sensitive Pr 3d-4f resonance photoemission. A very strong spectral intensity is observed just below the Fermi level in the heavy-fermion system PrFe4P12. The increase of its intensity at lower temperatures is observed. We speculate that this is the Kondo resonance of Pr, the origin of which is attributed to the strong hybridization between the Pr 4f and the conduction electrons.

cond-mat.str-el↗
arXiv2003

Prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3

We present the first observation of a prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3 and report new spectral calculations that combine the local density approximation with the dynamical mean-field theory (using quantum Monte Carlo simulations) to show the development of such a distinct peak with decreasing temperature. The experimental peak width and weight are significantly larger than in the theory.

cond-mat.str-el↗
arXiv2002

Bulk-sensitive Photoemission of Mn5Si3

We have carried out a bulk-sensitive high-resolution photoemission experiment on Mn5Si3. The measurements are performed for both core level and valence band states. The Mn core level spectra are deconvoluted into two components corresponding to different crystallographic sites. The asymmetry of each component is of noticeable magnitude. In contrast, the Si 2p spectrum shows a simple Lorentzian shape with low asymmetry. The peaks of the valence band spectrum correspond well to the peak positions predicted by the former band calculation.

cond-mat.str-el↗
arXiv2001

Direct experimental verification of applicability of single-site model for angle integrated photoemission of small $T_{K}$ concentrated Ce compounds

Bulk-sensitive high-resolution Ce 4f spectra have been obtained from 3d $\to$ 4f resonance photoemission measurements on La$_{1-x}$Ce$_x$Al$_2$ and La$_{1-x}$Ce$_x$Ru$_2$ for $x = 0.0, 0.04, 1.0$. The 4f spectra of low-Kondo-temperature ($T_{K}$) (La,Ce)Al$_2$ are essentially identical except for a slight increase of the Kondo peak with $x$, which is consistent with a known increase of $T_{K}$ with $x$. In contrast, the 4f spectra of high-$T_{K}$ (La,Ce)Ru$_2$ show a Kondo-like peak and also a 0.5 eV structure which increases strongly with $x$. The resonance photon-energy dependences of the two contributions are different and the origin of the 0.5 eV structure is still uncertain.

cond-mat.str-el↗
arXiv1996

Asteroseismological Observations of the Central Star of the Planetary Nebula NGC 1501

We report on a global CCD time-series photometric campaign to decode the pulsations of the nucleus of the planetary nebula NGC1501. The star is hot and hydrogen-deficient, similar to the pre-white-dwarf PG 1159 stars. NGC1501 shows pulsational brightness variations of a few percent with periods ranging from 19 to 87 minutes. The variations are very complex, suggesting a pulsation spectrum that requires a long unbroken time series to resolve. Our CCD photometry of the star covers a two-week period in 1991 November, and used a global network of observatories. We obtained nearly continuous coverage over an interval of one week in the middle of the run. We have identified 10 pulsation periods, ranging from 5235 s down to 1154 s. We find strong evidence that the modes are indeed nonradial g-modes. The ratios of the frequencies of the largest-amplitude modes agree with those expected for modes that are trapped by a density discontinuity in the outer layers. We offer a model for the pulsation spectrum that includes a common period spacing of 22.3 s and a rotation period of 1.17 days; the period spacing allows us to assign a seismological mass of 0.55+/-0.03 Msun.

astro-ph↗