Kazuhiko Kuroki

Osaka University, Suika, Ōsaka, Japan

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Publications (289)672.7 Total impact


  • No preview · Article · Feb 2016 · Journal of Physics Conference Series

  • No preview · Article · Feb 2016 · Journal of Physics Conference Series
  • Hiroshi Tanaka · Katsuhiro Suzuki · Hidetomo Usui · Kazuhiko Kuroki
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    ABSTRACT: We construct tight-binding models of the layered nitride halide superconductor LixZrNCl by first-principles calculation. 14-, 10-, 8-, and 4-orbital models are constructed, all of which reproduce the Fermi surface by the first-principles calculation, and the band structure away from the Fermi level at various levels. On the basis of the tight-binding parameters in real space, it is found that bilayer coupling is relatively strong, suggesting that a single-layer approximation may not be valid. Taking into account the on-site and nearest-neighbor electron-electron interactions, and calculating the spin and charge susceptiblities for each model, we conclude that the 8 (= Zrd(x2-y2); d(xy); Np-x; p(y) x bilayer)-orbital model is the minimal model for describing low-energy physics.
    No preview · Article · Dec 2015 · Journal of the Physical Society of Japan
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    ABSTRACT: We investigate the crucial but still unresolved issue for high-$T_c$ cuprates, namely the identification of the parent compounds. While there has been intensive discussion of their insulating nature, all arguments rely strongly on, or are closely related to, the correlation strength of the materials. Clear understanding has been seriously hampered by the absence of a direct measure of this interaction, traditionally denoted by $U$. Here, we report a first-principles estimation of $U$ for several different types of cuprates. The $U$ values clearly increase as a function of the inverse bond distance between apical oxygen and copper. Our results show that the electron-doped cuprates are less correlated than their hole-doped counterparts, which strongly supports the Slater picture rather than the Mott picture. Further, the $U$ values significantly vary even among the hole-doped families. The correlation strengths of the Hg-cuprates are noticeably weaker than that of La$_2$CuO$_4$ and may also be regarded as Slater-type insulators. Our results suggest that the strong correlation enough to induce Mott gap is not a prerequisite for the high-$T_c$ superconductivity.
    No preview · Article · Oct 2015
  • Hirohito Aizawa · Kazuhiko Kuroki · Jun-ichi Yamada
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    ABSTRACT: We perform a first-principles band calculation for quasi-two-dimensional organic superconductors β-(BDA-TTP)2I3 and β-(BDA-TTP)2SbF6. The first-principles band structures between the I3 and SbF6 salts are apparently different. We construct a tight-binding model for each material which accurately reproduces the first-principles band structure. The obtained transfer energies give the differences as follows: (i) larger dimerization in the I3 salt than the SbF6 salt, and (ii) different signs and directions of the interstacking transfer energies. To decompose the origin of the difference into the dimerization and the interstacking transfer energies, we adopt a simplified model by eliminating the dimerization effect and focus only on the difference caused by the interstacking transfer energies. From the analysis using the simplified model, we find that the difference of the band structure comes mainly from the strength of the dimerization. To compare the strength of the electron correlation having roots in the band structure, we calculate the physical properties originating from the effect of the electron correlation such as the spin susceptibility applying the two-particle self-consistent method. We find that the maximum value of the spin susceptibility for the I3 salt is larger than that of the SbF6 salt. Hypothetically decreasing the dimerization within the model of the I3 salt, the spin susceptibility takes almost the same value as that of the SbF6 salt for the same magnitude of the dimerization. We expect that the different ground state between the I3 and SbF6 salt mainly comes from the strength of the dimerization which is apparently masked in the band calculation along a particular k path. © 2015 American Physical Society.
    No preview · Article · Oct 2015 · Physical Review B
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    Yuki Nagai · Hiroki Nakamura · Masahiko Machida · Kazuhiko Kuroki
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    ABSTRACT: We study antimony doping effects in the iron-based superconductor CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$ by using the first-principle calculation. The calculations reveal that the substitution of the doped antimony atom into As of the chainlike As layers is more stable than that in FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers existing only in novel 112 system is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated band structures with and without the antimony doping are similar to each other within our framework.
    Full-text · Article · Jun 2015 · Journal of the Physical Society of Japan
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    Hirohito Aizawa · Kazuhiko Kuroki · Jun-ichi Yamada
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    ABSTRACT: We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$ salts are apparently different. We construct a tight-binding model for each material which accurately reproduces the first principles band structure. The obtained transfer energies give the differences such as (i) larger dimerization in the I$_{3}$ salt than the SbF$_{6}$ salt, and (ii) different signs and directions of the inter-stacking transfer energies. To decompose the origin of the difference into the dimerization and the inter-stacking transfer energies, we adopt a simplified model by eliminating the dimerization effect and extract the difference caused by the inter-stacking transfer energies. From the analysis using the simplified model, we find that the difference of the band structure comes mainly from the strength of dimerization. To compare the strength of the electron correlation having roots in the band structure, we calculate the physical properties originated from the effect of the electron correlation such as the spin susceptibility applying two particle self-consistent (TPSC) method. We find that the maximum value of the spin susceptibility of the I$_{3}$ salt is larger than that of the SbF$_{6}$ salt. Hypothetically decreasing the dimerization within the model of the I$_{3}$ salt, the spin susceptibility takes almost the same value as that of the SbF$_6$ salt for the same magnitude of the dimerization. We expect that the different ground state between the I$_{3}$ and SbF$_{6}$ salt mainly comes from the strength of the dimerization which is apparently masked in the band calculation along a particular $k$-path.
    Preview · Article · Jun 2015
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    ABSTRACT: Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between dx2-y2 and d3z2-r2 is signi?cantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc.
    Preview · Article · Apr 2015 · Scientific Reports
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    ABSTRACT: Motivated by recent experiments on isovalent-doped 1111 iron-based superconductors ${\text{LaFeAs}}_{1$-${}x}{\text{P}}_{x}{\text{O}}_{1$-${}y}{\text{F}}_{y}$ and the theoretical study that followed, we investigate, within the five-orbital model, the correlation between spin fluctuations and the superconducting transition temperature, which exhibits a double-dome feature upon varying the Fe-As-Fe bond angle. Around the first dome with higher ${T}_{c}$, the low-energy spin fluctuation and ${T}_{c}$ are not tightly correlated because the finite-energy spin fluctuation also contributes to superconductivity. On the other hand, the strength of the low-energy spin fluctuation originating from the ${d}_{xz/yz}$ orbital is correlated with ${T}_{c}$ in the second dome with lower ${T}_{c}$. These calculation results are consistent with a recent NMR study, and hence strongly suggest that the pairing in iron-based superconductors is predominantly caused by multiorbital spin fluctuations.
    No preview · Article · Apr 2015 · Physical Review B
  • Hideo Hosono · Kazuhiko Kuroki
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    ABSTRACT: Since the discovery of high Tc iron-based superconductors in early 2008, more than 15,000 papers have been published as a result of intensive research. This paper describes the current status of iron-based superconductors (IBSC) covering most up-to-date research progress along with the some background research, focusing on materials (bulk and thin film) and pairing mechanism.
    No preview · Article · Mar 2015 · Physica C Superconductivity
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    ABSTRACT: Motivated by recent experiments on isovalent-doped 1111 iron-based superconductors LaFeAs$_{1-{x}}$P$_{x}$O$_{1-{y}}$F$_{y}$ and the theoretical study that followed, we investigate, within the five orbital model, the correlation between the spin fluctuation and the superconducting transition temperature, which exhibits a double dome feature upon varying the Fe-As-Fe bond angle. Around the first dome with higher $T_c$, the low energy spin fluctuation and $T_c$ are not tightly correlated because the finite energy spin fluctuation also contributes to superconductivity. On the other hand, the strength of the low-energy spin fluctuation originating from the $d_{xz/yz}$ orbital is correlated with $T_c$ in the second dome with lower $T_c$. These calculation results are consistent with recent NMR study, and hence strongly suggest that the pairing in the iron-based superconductors is predominantly caused by the multi-orbital spin fluctuation.
    Full-text · Article · Feb 2015
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    Hidetomo Usui · Katsuhiro Suzuki · Kazuhiko Kuroki
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    ABSTRACT: Motivated by recent experimental investigations of the isovalent doping iron-based superconductors LaFe(AsxP1-x)O1-yFy and NdFe(AsxP1-x)O1-yFy we theoretically study the correlation between the local lattice structure, the Fermi surface, the spin fluctuation-mediated superconductivity, and the composition ratio. In the phosphides, the dXZ and dYZ orbitals barely hybridize around the Gamma point to give rise to two intersecting ellipse shape Fermi surfaces. As the arsenic content increases and the Fe-As-Fe bond angle is reduced, the hybridization increases, so that the two bands are mixed to result in concentric inner and outer Fermi surfaces, and the orbital character gradually changes to dxz and dyz, where x-y axes are rotated by 45 degrees from X-Y. This makes the orbital matching between the electron and hole Fermi surfaces better and enhances the spin fluctuation within the dxz/yz orbitals. On the other hand, the hybridization splits the two bands, resulting in a more dispersive inner band. Hence, there is a trade-off between the density of states and the orbital matching, thereby locally maximizing the dxz/yz spin fluctuation and superconductivity in the intermediate regime of As/P ratio. The consistency with the experiment strongly indicate the importance of the spin fluctuation played in this series of superconductors.
    Preview · Article · Jan 2015 · Scientific Reports
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    H. Sakakibara · K. Suzuki · H. Usui · K. Kuroki · R. Arita · H. Aoki
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    ABSTRACT: Application of physical pressure on the cuprate superconductors often results in an enhancement of Tc. Motivated by this fact, we study the chemical pressure effect on the single-layered La2CuO4 and HgBa2CuO4 starting from the two-orbital Hubbard model deduced from a first-principles calculation. It is shown that the chemical pressure effects induced by La-site substitution in La2CuO4 or Hg-site substitution in HgBa2CuO4 are not expected to be effective for raising Tc.
    Preview · Article · Dec 2014 · Physics Procedia
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    ABSTRACT: We perform first principles band calculation of electron doped iron-based superconductors adopting the virtual crystal approximation. We find that when electrons are doped by element substitution in the blocking layer, the band structure near the Fermi level is affected due to the increase of the positive charge in the layer. On the other hand, when Fe in the conducting layer is substituted by Co, the band structure is barely affected. This difference should be a key factor in understanding the phase diagram of the heavily doped electron doped systems LnFeAsO1-xHx.
    Preview · Article · Dec 2014 · Physics Procedia
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    ABSTRACT: In this review, we present a comprehensive overview of superconductivity in electron-doped metal nitride halides $M$N$X$ ($M$ = Ti, Zr, Hf; $X$ = Cl, Br, I) with layered crystal structure and two-dimensional electronic states. The parent compounds are band insulators with no discernible long-range ordered state. Upon doping tiny amount of electrons, superconductivity emerges with several anomalous features beyond the conventional electron-phonon mechanism, which stimulate theoretical investigations. We will discuss experimental and theoretical results reported thus far and compare the electron-doped layered nitride superconductors with other superconductors.
    Full-text · Article · Dec 2014 · Physica C Superconductivity
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    ABSTRACT: The electronic structure of nearly optimally-doped novel superconductor LaO$_{1-x}$F$_x$BiS$_2$ (${\it x}$ = 0.46) was investigated using angle-resolved photoemission spectroscopy (ARPES). We clearly observed band dispersions from 2 to 6 eV binding energy and near the Fermi level (${\it E}_{\rm F}$), which are well reproduced by first principles calculations when the spin-orbit coupling is taken into account. The ARPES intensity map near ${\it E}_{\rm F}$ shows a square-like distribution around the $\Gamma$(Z) point in addition to electronlike Fermi surface (FS) sheets around the X(R) point, indicating that FS of LaO$_{0.54}$F$_{0.46}$BiS$_2$ is in close proximity to the theoretically-predicted topological change.
    Full-text · Article · Dec 2014 · Physical Review B
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    ABSTRACT: We study the Seebeck effect in the $\tau$-type organic conductors, $\tau$-(EDO-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$ and $\tau$-(P-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$, where EDO-$S$,$S$-DMEDT-TTF and P-$S$,$S$-DMEDT-TTF are abbreviated as OOSS and NNSS, respectively, both experimentally and theoretically. Theoretically in particular, we perform first-principles band calculation for the two materials and construct a two-orbital model, on the basis of which we calculate the Seebeck coefficient. We show that the calculated temperature dependence of the Seebeck coefficient $S$ is semi-quantitatively consistent with the experimental observation. In both materials, the absolute value of the Seebeck coefficient is maximum at a certain temperature, and this temperature is lower for NNSS than for OOSS. From a band structure viewpoint, we find that this can be traced back to the narrowness of the band gap between the upper and the lower pudding-mold type bands. On the other hand, the Seebeck coefficient of NNSS in the low temperature regime steeply increases with increasing temperature, which is due to the narrowness of the upper band. These differences in thermoelectric properties demonstrate the effectiveness of controlling the band structure through molecular modification.
    Full-text · Article · Aug 2014 · Journal of the Physical Society of Japan
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    ABSTRACT: We present a theoretical understanding of the superconducting phase diagram of the electron-doped iron pnictides. We show that, besides the Fermi surface nesting, a peculiar motion of electrons, where the next nearest neighbor (diagonal) hoppings between iron sites dominate over the nearest neighbor ones, plays an important role in the enhancement of the spin fluctuation and thus superconductivity. In the highest T_{c} materials, the crossover between the Fermi surface nesting and this "prioritized diagonal motion" regime occurs smoothly with doping, while in relatively low T_{c} materials, the two regimes are separated and therefore results in a double dome T_{c} phase diagram.
    No preview · Article · Jul 2014 · Physical Review Letters

  • No preview · Conference Paper · Jun 2014
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    ABSTRACT: We theoretically study the thermoelectric properties of electron-doped FeAs2 and hole-doped PtSe2 from a band-structure point of view using first-principles band calculations. The band structure of both materials has a peculiar band shape with a flat portion at the top (bottom) of the band, namely the pudding-mold-type band as found in Nax CoO2. The pudding-mold-type band has a quasi-one-dimensional nature in FeAs2 and a quasi-two-dimensional nature in PtSe2. We study the origins of the pudding-mold-type band and find that the $ d_{z^2} $ orbital in FeAs2, and not only the p z but also the p x and the p y orbitals in PtSe2 play an important role in making the pudding-mold-type band. We calculate the Seebeck coefficients by the Boltzmann equation approach using a tight-binding model constructed from first-principles band calculations, finding values close to experimental observations. The present study shows the general efficiency of the pudding-mold-type band. We suggest that an efficient route towards obtaining good thermoelectric materials is to realize ideal pudding-mold-type bands by modification of lattice structures.
    No preview · Article · Jun 2014 · Journal of Electronic Materials

Publication Stats

5k Citations
672.70 Total Impact Points

Institutions

  • 2012-2015
    • Osaka University
      • Department of Physics
      Suika, Ōsaka, Japan
  • 2013
    • Japan Science and Technology Agency (JST)
      Edo, Tōkyō, Japan
  • 2009-2013
    • Osaka Electro-Communication University
      Edo, Tokyo, Japan
    • Tokyo Electron
      Edo, Tōkyō, Japan
  • 2000-2012
    • The University of Electro-Communications
      • Department of Applied Physics and Chemistry
      Edo, Tokyo, Japan
  • 1991-2006
    • National Institute of Police Science Japan
      Tiba, Chiba, Japan
  • 1990-2006
    • The University of Tokyo
      • • College of Art and Science & Graduate School of Arts and Sciences
      • • Department of Physics
      Tōkyō, Japan
  • 2003
    • Okayama University
      Okayama, Okayama, Japan
    • Nagoya University
      • Department of Quantum Engineering
      Nagoya, Aichi, Japan
  • 1993
    • Miyazaki University
      • Faculty of Engineering
      Миядзаки, Miyazaki, Japan