arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 199 records · Page 11Linked to original sources

arXiv2013

Ab initio GW calculation for organic compounds (TMTSF)2PF6

We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy plasmons come out from the low-energy narrow bands energetically isolated from other higher-energy bands, and affect the low-energy electronic structure via the GW-type self-energy. Because of the quasi-one-dimensional band structure, a large plasmon-induced electron scattering is found in the low-energy occupied states along the X-M line.

cond-mat.str-el↗

arXiv2013

Two-orbital view on the origin of the material dependence of Tc in the single-layer cuprates

Using the dx2-y2+dz2 two orbital model of the high Tc cuprates obtained from the first-principle calculation, we show that the material dependence of the Fermi surface shape can be understood by the degree of the mixture between the dx2-y2$ and the dz2 orbitals. We explain, through investigating the tightbinding hopping integrals, why some cuprates have square shaped Fermi surface, while others have more rounded ones. From this viewpoint, we explain the experimentally observed correlation between the curvature of the Fermi surface and Tc.

cond-mat.supr-con↗

arXiv2013

Density Functional Theory for Superconductors with Particle-hole Asymmetric Electronic Structure

To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is numerically stable and does not diverge even in the low temperature limit. Solving the gap equation for model systems with the present kernel analytically and numerically, we find that the asymmetric component of electronic density of states, which has not been considered with the previous kernel, systematically decreases transition temperature (Tc). We present a case where the decrease of Tc amounts to several tens of percent.

cond-mat.supr-con↗

arXiv2013

Microscopic and Spectroscopic Evidence for a Slater Metal-Insulator Transition in Sr2IrO4

Layered 5d transition metal oxides (TMOs) have attracted significant interest in recent years because of the rich physical properties induced by the interplay between spin-orbit coupling, bandwidth and on-site Coulomb repulsion. In Sr2IrO4, this interplay opens a gap near the Fermi energy and stabilizes a Jeff=1/2 spin-orbital entangled insulating state at low temperatures. Whether this metal-insulating transition (MIT) is Mott-type (electronic-correlation driven) or Slater-type (magnetic-order driven) has been under intense debate. We address this issue via spatially resolved imaging and spectroscopic studies of the Sr2IrO4 surface using scanning tunneling microscopy/spectroscopy (STM/S). The STS results clearly illustrate the opening of the (~150-250 meV) insulating gap at low temperatures, in qualitative agreement with our density-functional theory (DFT) calculations. More importantly, the measured temperature dependence of the gap width coupled with our DFT+dynamical mean field theory (DMFT) results strongly support the Slater-type MIT scenario in Sr2IrO4. The STS data further reveal a pseudogap structure above the Neel temperature, presumably related to the presence of antiferromagnetic fluctuations.

cond-mat.str-el↗

arXiv2013

Non-empirical Study of Superconductivity in Alkali-doped Fullerides Based on Density Functional Theory for Superconductors

We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition temperature (Tc) from first principles considering energy dependence of electron-phonon coupling, the mass renormalization, and the retardation effect. The calculated Tc=7.5, 9.0 and 15.7 K for A=K, Rb, Cs are approximately 60 % smaller than the experimentally observed values. Our results strongly suggest necessity to go beyond the framework of the Migdal-Eliashberg theory based on the LDA.

cond-mat.supr-con↗

arXiv2013

Mechanism of enhanced optical second-harmonic generation in the conducting pyrochlore-type Pb$_{2}$Ir$_{2}$O$_{7-x}$ oxide compound

The structural, electronic, and optical properties of pyrochlore-type Pb$_{2}$Ir$_{2}$O$_{6}$O'$_{0.55}$, which is a metal without spatial inversion symmetry at room temperature, were investigated. Structural analysis revealed that the structural distortion relevant to the breakdown of the inversion symmetry is dominated by the Pb-O' network but is very small in the Ir-O network. At the same time, gigantic second-harmonic generation signals were observed, which can only occur if the local environment of the Ir 5$d$ electrons features broken inversion symmetry. First-principles electronic structure calculations reveal that the underlying mechanism for this phenomenon is the induction of the noncentrosymmetricity in the Ir 5$d$ bands by the strong hybridization with O' 2$p$ orbitals. Our results stimulate theoretical study of inversion-broken iridates, where exotic quantum states such as a topological insulator and Dirac semimetal are anticipated.

cond-mat.str-el↗

arXiv2013

Theory of topological quantum phase transitions in 3D noncentrosymmetric systems

We have constructed a general theory describing the topological quantum phase transitions in 3D systems with broken inversion symmetry. While the consideration of the system's codimension generally predicts the appearance of a stable metallic phase between the normal and topological insulators, it is shown that a direct topological phase transition between two insulators is also possible when an accidental band crossing (ABC) occurs along directions with high crystalline symmetry. At the quantum critical point (QCP), the energy dispersion becomes quadratic along one direction while the dispersions along the other two orthogonal directions are linear, which manifests the zero chirality of the band touching point (BTP). Due to the anisotropic dispersion at QCP, various thermodynamic and transport properties show unusual temperature dependence and anisotropic behaviors.

cond-mat.str-el↗

arXiv2013

Development of a two-particle self-consistent method for multi-orbital systems and its application to unconventional superconductors

We extend the two-particle self-consistent method proposed by Vilk and Tremblay (J. Phys. I France 7, 1309-1368 (1997)) to study superconductivity in multi-orbital systems. Starting with the sum rules for the spin and charge susceptibilities, we derive self-consistent equations to determine the renormalized effective interactions. We apply this method to the two-orbital $d_{x^2-y^2}$-$d_{3z^2-r^2}$ model for La$_2$CuO$_4$ and the five-orbital $d$-model for LaFeAsO. Comparing the results with those of the random phase approximation or the fluctuation exchange approximation in which vertex corrections are ignored, we discuss how the vertex corrections affect the pairing instability of La$_2$CuO$_4$ and the dominant pairing symmetry of LaFeAsO.

cond-mat.supr-con↗

arXiv2012

First-principles band structure and FLEX approach to the pressure effect on $T_c$ of the cuprate superconductors

High-temperature cuprate superconductors have been known to exhibit significant pressure effects. In order to fathom the origin of why and how Tc is affected by pressure, we have recently studied the pressure effects on Tc adoptig a model that contains two cupper d-orbitals derived from first-principles band calculations, where the dz2 orbital is considere on top of the usually considered dx2-y2 orbital. In that paper, we have identified two origins for the Tc enhancement under hydrostatic pressure: (i) while at ambient pressure the smaller the hybridization of other orbital components the higher the Tc, an application of pressure acts to reduce the multiorbital mxing on the Fermi surface, which we call the orbital distillation effects, and (ii) the increase of the band width with pressure also contributes to the enhancement. In the present paper, we further elabolrate the two points. As for point (i), while the reduction of the apical oxygen height under pressure tends to increase the dz2 mixture, hence to lower Tc, here we show that this effect is strongly reduced in bi-layer materials due to the pyramidal coordination of oxygen atoms. As for point (ii), we show that the enhancement of Tc due to the increase in the band width is caused by the effect that the many-body renormalization arising from the self-energy is reduced.

cond-mat.supr-con↗

arXiv2012

Multiorbital analysis of the effects of uniaxial and hydrostatic pressure on $T_c$ in the single-layered cuprate superconductors

The origin of uniaxial and hydrostatic pressure effects on $T_c$ in the single-layered cuprate superconductors is theoretically explored. A two-orbital model, derived from first principles and analyzed with the fluctuation exchange approximation gives axial-dependent pressure coefficients, $\partial T_c/\partial P_a>0$, $\partial T_c/\partial P_c<0$, with a hydrostatic response $\partial T_c/\partial P>0$ for both La214 and Hg1201 cuprates, in qualitative agreement with experiments. Physically, this is shown to come from a unified picture in which higher $T_c$ is achieved with an "orbital distillation", namely, the less the $d_{x^2-y^2}$ main band is hybridized with the $d_{z^2}$ and $4s$ orbitals higher the $T_c$. Some implications for obtaining higher $T_c$ materials are discussed.

cond-mat.supr-con↗

arXiv2012

Magneto-orbital effect without spin-orbit interactions --- noncentrosymmetric zeolite-templated carbon structure

A peculiar manifestation of orbital angular momentum is proposed for a zeolite-templated carbon system, C36H9. The structure, being a network of nanoflakes in the shape of a "pinwheel", lacks inversion symmetry. While the unit cell is large, the electronic structure obtained with a first-principles density functional theory and captured as an effective tight-binding model in terms of maximally-localized Wannier functions, exhibits an unusual feature that the valence band top comes from two chiral states having orbital magnetic momenta of $\pm 1$. The noncentrosymmetric lattice structure then makes the band dispersion asymmetric, as reminiscent of, but totally different from, spin-orbit systems. The unusual feature is predicted to imply a current-induced orbital magnetism when holes are doped.

cond-mat.mtrl-sci↗

arXiv2012

Epitaxially Stabilized EuMoO3: A New Itinerant Ferromagnet

Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In this study, we successfully synthesize epitaxially stabilized new compound of perovskite Eu2+Mo4+O3 as a thin film form by a pulsed laser deposition. Analogous perovskite SrMoO3 is a highly conducting paramagnetic material, but Eu2+ and Mo4+ are not compatible in equilibrium and previous study found more stable pyrochlore Eu23+Mo24+O7 prefers to form. By using isostructural perovskite substrates, the gain of the interface energy between the film and the substrate stabilizes the matastable EuMoO3 phase. This compound exhibits high conductivity and large magnetic moment, originating from Mo 4d2 electrons and Eu 4f7 electrons, respectively. Our result indi-cates the epitaxial stabilization is effective not only to stabilize crystallographic structures but also to from a new compound which contains unstable combinations of ionic valences in bulk form.

cond-mat.mtrl-sci↗

arXiv2012

Spin Hall effect in iron-based superconductors: A Dirac-point effect

We have theoretically explored the intrinsic spin Hall effect (SHE) in the iron-based superconductor family with a variety of materials. The study is motivated by an observation that, in addition to an appreciable spin-orbit coupling in the Fe 3d states, a character of the band structure in which Dirac cones appear below the Fermi energy may play a crucial role in producing a large SHE. Our investigation does indeed predict a substantially large spin Hall conductivity in the heavily hole-doped regime such as KFe$_2$As$_2$. The magnitude of the SHE has turned out to be comparable with that for Pt despite a relatively small spin-orbit coupling, which we identify to come from a huge contribution from the gap opening induced by the spin-orbit coupling at the Dirac point, which can become close to the Fermi energy for the heavy hole doping.

cond-mat.str-el↗

arXiv2012

Effective Onsite Interaction for Dynamical Mean-Field Theory

A scheme to incorporate non-local polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for the DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that non-local polarizations induce a non-trivial filling-dependent anti-screening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective onsite interactions for the impurity problem in DMFT. We apply it to SrVO3 and find that the anti-screening competes with the screening caused by the off-site interaction.

cond-mat.str-el↗

arXiv2012

High-temperature Superconductivity in Layered Nitrides β-Li$_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors

We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures Tc of a wide range of phonon-mediated superconductors. In the present case, however, our calculated Tc$\leq$4.3 K (M=Zr) and $\leq$10.5 K (M=Hf) are found to be less than a half of the experimental Tc. In addition, Tc obtained in the present calculation increases with the doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some elements missing in the present SCDFT based on the Migdal-Eliashberg theory.

cond-mat.supr-con↗

arXiv2011

Ab initio derivation of electronic low-energy models for C60 and aromatic compounds

We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60, Rb3C60, Cs3C60 (with three different lattice constants), A15 Cs3C60 (with four different lattice constants), doped solid picene, coronene, and phenanthrene. We show that these compounds are strongly correlated and have a similar energy scale of the bandwidth and interaction parameters. However, they have a different trend in the relation between the strength of electronic correlation and superconducting transition temperature; while the C60 compounds have a positive correlation, the aromatic compounds exhibit negative correlation.

cond-mat.supr-con↗

arXiv2011

Polar Antiferromagnets Produced with Orbital-Order

Polar magnetic states are realized in pseudocubic manganite thin films fabricated on high-index substrates, in which a Jahn-Teller (JT) distortion remains an active variable. Several types of orbital-orders were found to develop large optical second harmonic generation, signaling broken-inversion-symmetry distinct from their bulk forms and films on (100) substrates. The observed symmetry-lifting and first-principles calculation both indicate that the modified JT q2 mode drives Mn-site off-centering upon orbital order, leading to the possible cooperation of "Mn-site polarization" and magnetism.

cond-mat.str-el↗

arXiv2011

Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for low-energy states made from potassium s electrons. The resulting Wannier orbitals, spreading widely in the alminosilicate cage, are found to be the superatomic s and p orbitals in the confining potential formed by the host cage. We then make a tight-binding model for these superatomic orbitals and introduce interaction parameters such as the Hubbard U. After mean-field calculations for the effective model, we find that ab initio spin density functional results are well reproduced by choosing appropriate sets of the interaction parameters. The interaction parameters turn out to be as large as the band width, $\sim$ 0.5 eV, indicating the importance of electron correlation, and that the present system is an interesting analog of correlated multi-orbital transition metal oxides.

cond-mat.str-el↗