arXiv subjects

R. Arita

Publications and source records attributed to R. Arita.

At least 55 records · Page 3Linked to original sources

arXiv2012

Quantum dynamical screening of the local magnetic moment in Fe-based superconductors

We have calculated the local magnetic susceptibility of one of the prototypical Fe-based superconductors (LaFeAsO) by means of the local density approximation + dynamical mean field theory as a function of both (imaginary) time and real frequencies with and without vertex corrections. Vertex corrections are essential for obtaining the correct $ω$-dependence, in particular a pronounced low-energy peak at $ω\sim 0.2 $eV, which constitutes the hallmark of the dynamical screening of a large instantaneous magnetic moment on the Fe atoms. In experiments, however, except for the case of x-ray absorption spectroscopy (XAS), the magnetic moment or the susceptibility represent typically the average over long time scales. In this respect, the frequency range of typical neutron experiments would be too limited to directly estimate the magnitude of the short-time moment.

cond-mat.str-el↗

arXiv2012

Emergent Rank-5 'Nematic' Order in URu2Si2

Novel electronic states resulting from entangled spin and orbital degrees of freedom are hallmarks of strongly correlated f-electron systems. A spectacular example is the so-called 'hidden-order' phase transition in the heavy-electron metal URu2Si2, which is characterized by the huge amount of entropy lost at T_{HO}=17.5K. However, no evidence of magnetic/structural phase transition has been found below T_{HO} so far. The origin of the hidden-order phase transition has been a long-standing mystery in condensed matter physics. Here, based on a first-principles theoretical approach, we examine the complete set of multipole correlations allowed in this material. The results uncover that the hidden-order parameter is a rank-5 multipole (dotriacontapole) order with 'nematic' E^- symmetry, which exhibits staggered pseudospin moments along the [110] direction. This naturally provides comprehensive explanations of all key features in the hidden-order phase including anisotropic magnetic excitations, nearly degenerate antiferromagnetic-ordered state, and spontaneous rotational-symmetry breaking.

cond-mat.str-el↗

arXiv2012

Theoretical Analysis of Electronic and Magnetic Properties of NaV$_2$O$_4$: Crucial Role of the Orbital Degrees of Freedom

Using realistic low-energy model with parameters derived from the first-principles electronic structure calculation, we address the origin of the quasi-one-dimensional behavior in orthorhombic NaV$_2$O$_4$, consisting of the double chains of edge-sharing VO$_6$ octahedra. We argue that the geometrical aspect alone does not explain the experimentally observed anisotropy of electronic and magnetic properties of NaV$_2$O$_4$. Instead, we attribute the unique behavior of NaV$_2$O$_4$ to one particular type of the orbital ordering, which respects the orthorhombic $Pnma$ symmetry. This orbital ordering acts to divide all $t_{2g}$ states into two types: the `localized' ones, which are antisymmetric with respect to the mirror reflection $y \rightarrow -$$y$, and the symmetric `delocalized' ones. Thus, NaV$_2$O$_4$ can be classified as the double exchange system. The directional orientation of symmetric orbitals, which form the metallic band, appears to be sufficient to explain both quasi-one-dimensional character of interatomic magnetic interactions and the anisotropy of electrical resistivity.

cond-mat.mtrl-sci↗

arXiv2012

Emergent quantum confinement at topological insulator surfaces

Bismuth-chalchogenides are model examples of three-dimensional topological insulators. Their ideal bulk-truncated surface hosts a single spin-helical surface state, which is the simplest possible surface electronic structure allowed by their non-trivial $\mathbb{Z}_2$ topology. They are therefore widely regarded ideal templates to realize the predicted exotic phenomena and applications of this topological surface state. However, real surfaces of such compounds, even if kept in ultra-high vacuum, rapidly develop a much more complex electronic structure whose origin and properties have proved controversial. Here, we demonstrate that a conceptually simple model, implementing a semiconductor-like band bending in a parameter-free tight-binding supercell calculation, can quantitatively explain the entire measured hierarchy of electronic states. In combination with circular dichroism in angle-resolved photoemission (ARPES) experiments, we further uncover a rich three-dimensional spin texture of this surface electronic system, resulting from the non-trivial topology of the bulk band structure. Moreover, our study reveals how the full surface-bulk connectivity in topological insulators is modified by quantum confinement.

cond-mat.mtrl-sci↗

arXiv2012

Giant magneto-optical response in non-magnetic semiconductor BiTeI driven by bulk Rashba spin splitting

We study the magneto-optical (MO) response of polar semiconductor BiTeI with giant bulk Rashba spin splitting at various carrier densities. Despite being non-magnetic, the material is found to yield a huge MO activity in the infrared region under moderate magnetic fields (<3 T). By comparison with first-principles calculations, we show that such an enhanced MO response is mainly due to the intraband transitions between the Rashba-split bulk conduction bands in BiTeI, which give rise to distinct novel features and systematic doping dependence of the MO spectra. We further predict an even more pronounced enhancement in the low-energy MO response and dc Hall effect near the crossing (Dirac) point of the conduction bands.

cond-mat.str-el↗

arXiv2012

Three-dimensional bulk band dispersion in polar BiTeI with giant Rashba-type spin splitting

In layered polar semiconductor BiTeI, giant Rashba-type spin-split band dispersions show up due to the crystal structure asymmetry and the strong spin-orbit interaction. Here we investigate the 3-dimensional (3D) bulk band structures of BiTeI using the bulk-sensitive $hν$-dependent soft x-ray angle resolved photoemission spectroscopy (SX-ARPES). The obtained band structure is shown to be well reproducible by the first-principles calculations, with huge spin splittings of ${\sim}300$ meV at the conduction-band-minimum and valence-band-maximum located in the $k_z=π/c$ plane. It provides the first direct experimental evidence of the 3D Rashba-type spin splitting in a bulk compound.

cond-mat.mtrl-sci↗

arXiv2012

{\it Ab initio} Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$

{\it Ab initio} analyses of A$_2$IrO$_4$ (A=Sr, Ba) are presented. Effective Hubbard-type models for Ir 5$d$ $t_{2g}$ manifolds downfolded from the global band structure are solved based on the dynamical mean-field theory. The results for A=Sr and Ba correctly reproduce paramagnetic metals undergoing continuous transitions to insulators below the Néel temperature $T_N$. These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Neel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.

cond-mat.str-el↗

arXiv2012

Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure

The spin-orbit interaction affects the electronic structure of solids in various ways. Topological insulators are one example where the spin-orbit interaction leads the bulk bands to have a non-trivial topology, observable as gapless surface or edge states. Another example is the Rashba effect, which lifts the electron-spin degeneracy as a consequence of spin-orbit interaction under broken inversion symmetry. It is of particular importance to know how these two effects, i.e. the non-trivial topology of electronic states and Rashba spin splitting, interplay with each other. Here we show, through sophisticated first-principles calculations, that BiTeI, a giant bulk Rashba semiconductor, turns into a topological insulator under a reasonable pressure. This material is shown to exhibit several unique features such as, a highly pressure-tunable giant Rashba spin splitting, an unusual pressure-induced quantum phase transition, and more importantly the formation of strikingly different Dirac surface states at opposite sides of the material.

cond-mat.mtrl-sci↗

arXiv2011

Orbital characters of three-dimensional Fermi surfaces in Eu2-xSrxNiO4 as probed by soft-x-ray angle-resolved photoemission spectroscopy

The three-dimensional Fermi surface structure of hole-doped metallic layered nickelate Eu2-xSrxNiO4 (x=1.1), an important counterpart to the isostructural superconducting cuprate La2-xSrxCuO4, is investigated by energy-dependent soft-x-ray angle-resolved photoemission spectroscopy. In addition to a large cylindrical hole Fermi surface analogous to the cuprates, we observe a Gamma-centered 3z2-r2-derived small electron pocket. This finding demonstrates that in the layered nickelate the 3z2-r2 band resides close to the x2-y2 one in energy. The resultant multi-band feature with varying orbital character as revealed may strongly work against the emergence of the high-temperature superconductivity.

cond-mat.str-el↗

arXiv2011

Origin of the material dependence of $T_c$ in the single-layered cuprates

In order to understand the material dependence of $T_c$ within the single-layered cuprates, we study a two-orbital model that considers both $d_{x^2-y^2}$ and $d_{z^2}$ orbitals. We reveal that a hybridization of $d_{z^2}$ on the Fermi surface substantially affects $T_c$ in the cuprates, where the energy difference $ΔE$ between the $d_{x^2-y2}$ and $d_{z^2}$ orbitals is identified to be the key parameter that governs both the hybridization and the shape of the Fermi surface. A smaller $ΔE$ tends to suppress $T_c$ through a larger hybridization, whose effect supersedes the effect of diamond-shaped (better-nested) Fermi surface. The mechanism of the suppression of d-wave superconductivity due to $d_{z^2}$ orbital mixture is clarified from the viewpoint of the ingredients involved in the Eliashberg equation, i.e., the Green's functions and the form of the pairing interaction described in the orbital representation. The conclusion remains qualitatively the same if we take a three-orbital model that incorporates Cu 4s orbital explicitly, where the 4s orbital is shown to have an important effect of making the Fermi surface rounded. We have then identified the origin of the material and lattice-structure dependence of $ΔE$, which is shown to be determined by the energy difference $ΔE_d$ between the two Cu3d orbitals (primarily governed by the apical oxygen height), and the energy difference $ΔE_p$ between the in-plane and apical oxygens (primarily governed by the interlayer separation $d$).

cond-mat.supr-con↗

arXiv2011

Fermi-Suface Evolution by Transition-metal Substitution in the Iron-based Superconductor LaFeAsO

We study how Co- and Ni-substitution affect the electronic structure of the iron-based superconductor, LaFeAsO. We perform {\it ab initio} supercell calculations and unfold the first Brillouin zone (BZ) to calculate the spectral function in the BZ for the normal cell. The charge density distribution in real space shows that doped extra electrons are trapped around Co (Ni) atom. This seems to mean that Co(Ni)-substitution does not work as carrier doping. However, the present momentum-space analysis indicates that the Fermi-surface volume indeed expands by substitutions, which can be well described by the rigid-band shift. By taking into account this effective doping, we discuss whether the sign-reversing s-wave ($s_{\pm}$-wave) scenario is compatible with experiments.

cond-mat.supr-con↗

arXiv2011

Origin of giant bulk Rashba splitting: Application to BiTeI

We theoretically propose the necessary conditions for realization of giant Rashba splitting in bulk systems. In addition to (i) the large atomic spin-orbit interaction in an inversion-asymmetric system, the following two conditions are further required; (ii) a narrow band gap, and (iii) the presence of top valence and bottom conduction bands of symmetrically the same character. As a representative example, using the first principles calculations, the recently discovered giant bulk Rashba splitting system BiTeI is shown to fully fulfill all these three conditions. Of particular importance, by predicting the correct crystal structure of BiTeI, different from what has been believed thus far, the third criterion is demonstrated to be met by a negative crystal field splitting of the top valence bands.

cond-mat.mtrl-sci↗

arXiv2011

Pseudogap of metallic layered nickelate R2-xSrxNiO4 (R=Nd, Eu) crystals measured using angle-resolved photoemission spectroscopy

We have investigated charge dynamics and electronic structures for single crystals of metallic layered nickelates, R2-xSrxNiO4 (R=Nd, Eu), isostructural to La2-xSrxCuO4. Angle-resolved photoemission spectroscopy on the barely-metallic Eu0.9Sr1.1NiO4 (R=Eu, x=1.1) has revealed a large hole surface of x2-y2 character with a high-energy pseudogap of the same symmetry and comparable magnitude with those of underdoped (x<0.1) cuprates, although the antiferromagnetic interactions are one order of magnitude smaller. This finding strongly indicates that the momentum-dependent pseudogap feature in the layered nickelate arises from the real-space charge correlation.

cond-mat.str-el↗

arXiv2011

Angle-resolved photoemission spectroscopy study of PrFeAsO_{0.7}: Dependence of the electronic structure on the pnictogen height

We have performed an angle-resolved photoemission spectroscopy (ARPES) study of the iron-based superconductor PrFeAsO_{0.7} and examined the Fermi surfaces and band dispersions near the Fermi level. Heavily hole-doped electronic states have been observed due to the polar nature of the cleaved surfaces. Nevertheless, we have found that the ARPES spectra basically agree with band dispersions calculated in the local density approximation (LDA) if the bandwidth is reduced by a factor of ~2.5 and then the chemical potential is lowered by ~70 meV. Comparison with previous ARPES results on LaFePO reveals that the energy positions of the d_{3z^2-r^2}- and d_{yz,zx}-derived bands are considerably different between the two materials, which we attribute to the different pnictogen height as predicted by the LDA calculation.

cond-mat.supr-con↗

arXiv2010

Two- and Three-Dimensional Fermi Surfaces and their Nesting Properties in Superconducting BaFe2(As1-xPx)2

We have studied the three-dimensional shapes of the Fermi surfaces (FSs) of BaFe2(As1-xPx)2 (x=0.38), where superconductivity is induced by isovalent P substitution, by angle-resolved photoemission spectroscopy. Moderately strong electron mass enhancement has been identified for both the electron and hole FSs. Among two observed hole FSs, the nearly two-dimensional one shows good nesting with the outer two-dimensional electron FS, but its orbital character is different from the outer electron FS. The three-dimensional hole FS shows poor nesting with the electron FSs. The present results suggest that the three-dimensionality and the difference in the orbital character weaken FS nesting, leaving partial nesting among the outer electron FSs of dxy character and/or that within the three-dimensional hole FS, which may lead to the nodal superconductivity.

cond-mat.supr-con↗

arXiv2010

Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors

We study a four band model for iron-based superconductors within local density approximation + dynamical mean field theory (LDA+DMFT). This successfully reproduces the results of models which take As p degrees of freedom explicitly into account and has several physical advantages over the standard five d-band model. Our findings reveal that the new superconductors are more strongly correlated than their single-particle properties suggest. Two-particle correlation functions unveil the dichotomy between local and ordered magnetic moments in these systems, calling for further experiments to better resolve the short time scale spin dynamics.

cond-mat.supr-con↗

arXiv2009

The LDA+DMFT route to identify good thermoelectrics

For technical applications thermoelectric materials with a high figure of merit are desirable, and strongly correlated electron systems are very promising in this respect. Since effects of bandstructure_and_ electronic correlations play an important role for getting large figure of merits, the combination of local density approximation_and_ dynamical mean field theory is an ideal tool for the computational materials design of new thermoelectrics as well as to help us understand the mechanisms leading to large figures of merits in certain materials. This conference proceedings provides for a brief introduction to the method and reviews recent results for LiRh_2O_4.

cond-mat.str-el↗

arXiv2008

Origin of large thermopower in LiRh$_2$O$_4$

Motivated by the newly synthesized mixed-valent spinel LiRh$_2$O$_4$ for which a large thermopower is observed in the metallic cubic phase above 230K [Okamoto {\it et al.} (arXiv:0806.2504)], we calculate the Seebeck coefficient by the combination of local density approximation and dynamical mean field theory (LDA+DMFT). The experimental values are well reproduced not only by LDA+DMFT but also by the less involved Boltzmann equation approach. A careful analysis of the latter shows unexpectedly that the origin of the large thermopower shares a common root with a very different oxide: Na$_x$CoO$_2$. We also discuss how it is possible to further increase the powerfactor of LiRh$_2$O$_4$ through doping, which makes the material even more promoising for technological applications.

cond-mat.str-el↗