arXiv subjects

Seiji Yunoki

Publications and source records attributed to Seiji Yunoki.

At least 109 records · Page 6Linked to original sources

arXiv2019

Recent advances in MXenes: from fundamentals to applications

The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthroughs have been achieved that boosted the synthesis of novel MAX phases with ordered double transition metals and, consequently, the synthesis of novel MXenes with a higher chemical diversity and structural complexity, rarely seen in other families of two-dimensional (2D) materials. Considering the various elemental composition possibilities, surface functional tunability, various magnetic orders, and large spin$-$orbit coupling, MXenes can truly be considered as multifunctional materials that can be used to realize highly correlated phenomena. In addition, owing to their large surface area, hydrophilicity, adsorption ability, and high surface reactivity, MXenes have attracted attention for many applications, e.g., catalysts, ion batteries, gas storage media, and sensors. Given the fast progress of MXene-based science and technology, it is timely to update our current knowledge on various properties and possible applications. Since many theoretical predictions remain to be experimentally proven, here we mainly emphasize the physics and chemistry that can be observed in MXenes and discuss how these properties can be tuned or used for different applications.

cond-mat.mtrl-sci↗

arXiv2019

Fermi-liquid ground state of interacting Dirac fermions in two dimensions

An unbiased zero-temperature auxiliary-field quantum Monte Carlo method is employed to analyze the nature of the semimetallic phase of the two-dimensional Hubbard model on the honeycomb lattice at half filling. It is shown that the quasiparticle weight $Z$ of the massless Dirac fermions at the Fermi level, which characterizes the coherence of zero-energy single-particle excitations, can be evaluated in terms of the long-distance equal-time single-particle Green's function. If this quantity remains finite in the thermodynamic limit, the low-energy single-particle excitations of the correlated semimetallic phase are described by a Fermi-liquid-type single-particle Green's function. Based on the unprecedentedly large-scale numerical simulations on finite-size clusters containing more than ten thousands sites, we show that the quasiparticle weight remains finite in the semimetallic phase below a critical interaction strength. This is also supported by the long-distance algebraic behavior ($\sim r^{-2}$, where $r$ is distance) of the equal-time single-particle Green's function that is expected for the Fermi liquid. Our result thus provides a numerical confirmation of Fermi-liquid theory in two-dimensional correlated metals.

cond-mat.str-el↗

arXiv2018

Variational cluster approach to thermodynamic properties of interacting fermions at finite temperatures: A case study of the two-dimensional single-band Hubbard model at half filling

We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices, we explicitly show the branch-cut structure of logarithm of the complex determinant functions appearing in the self-energy-functional theory (SFT) and whereby construct an efficient scheme for the finite-temperature VCA. We first apply the method to explore the antiferromagnetic order in a half-filled Hubbard model by calculating the entropy, specific heat, and single-particle excitation spectrum for different values of on-site Coulomb repulsion $U$ and temperature $T$. We also calculate the $T$ dependence of the single-particle excitation spectrum in the strong coupling region, and discuss the overall similarities to and the fine differences from the spectrum obtained by the spin-density-wave mean-field theory at low temperatures and the Hubbard-I approximation at high temperatures. On the basis of the thermodynamic properties, we obtain a crossover diagram in the $(U,T)$-plane which separates a Slater-type insulator and a Mott-type insulator. Next, we demonstrate the finite-temperature scheme in the cluster-dynamical-impurity approximation (CDIA) and study the paramagnetic Mott metal-insulator transition in the half-filled Hubbard model. Formulating the finite-temperature CDIA, we first address a subtle issue regarding the treatment of the artificially introduced bath degrees of freedom which are absent in the originally considered Hubbard model. We then apply the finite-temperature CDIA to calculate the finite-temperature phase diagram in the $(U,T)$-plane. We find that the Mott transition at low temperatures is discontinuous, and the coexistence region of the metallic and insulating states persists down to zero temperature.

cond-mat.str-el↗

arXiv2018

Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene

The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just energy) of strained graphene by an accurate off-lattice Quantum Monte Carlo (QMC) correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene (SEM) at low strain, multi-determinant Heitler-London correlations stabilize between $\simeq$8.5% and $\simeq$15% strain an insulating Kekule-like dimerized (DIM) state. Closer to a crystallized resonating-valence bond than to a Peierls state, the DIM state prevails over the competing antiferromagnetic insulating (AFI) state favored by density-functional calculations which we conduct in parallel. The DIM stressed graphene insulator, whose gap is predicted to grow in excess of 1 eV before failure near 15% strain, is topological in nature, implying under certain conditions 1D metallic interface states lying in the bulk energy gap.

cond-mat.mtrl-sci↗

arXiv2018

Quantum criticality in the metal-superconductor transition of interacting Dirac fermions on a triangular lattice

We investigate a semimetal-superconductor phase transition of two-dimensional Dirac electrons at zero temperature by large-scale and essentially unbiased quantum Monte Carlo simulations for the half-filled attractive Hubbard model on the triangular lattice, in the presence of alternating magnetic $π$-flux, that is introduced to construct two Dirac points in the one-particle bands at the Fermi level. This phase transition is expected to describe quantum criticality of the chiral XY class in the framework of the Gross-Neveu model, where, in the ordered phase, the $U(1)$ symmetry is spontaneously broken and a mass gap opens in the excitation spectrum. We compute the order parameter of the s-wave superconductivity and estimate the quasiparticle weight from the long-distance behavior of the single-particle Green's function. These calculations allow us to obtain the critical exponents of this transition in a reliable and accurate way. Our estimate for the critical exponents is in good agreement with those obtained for a transition to a Kekulé valence bond solid, where an emergent $U(1)$ symmetry is proposed [Z.-X. Li et al., Nat. Commun. 8, 314 (2017)].

cond-mat.str-el↗

arXiv2018

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Recently, a group of MAX phases, (Mo$_{2/3}$Y$_{1/3}$)$_2$AlC, (Mo$_{2/3}$Sc$_{1/3}$)$_2$AlC, (W$_{2/3}$Sc$_{1/3}$)$_2$AlC, (W$_{2/3}$Y$_{1/3}$)$_2$AlC, and (V$_{2/3}$Zr$_{1/3}$)$_2$AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here, we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon O termination, (Mo$_{2/3}$Y$_{1/3}$)$_2$C, (Mo$_{2/3}$Sc$_{1/3}$)$_2$C, (W$_{2/3}$Y$_{1/3}$)$_2$C, and (W$_{2/3}$Sc$_{1/3}$)$_2$C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45$\times10^{-10}$~C/m.

cond-mat.mtrl-sci↗

arXiv2018

Spin transport through a spin-1/2 XXZ chain contacted to fermionic leads

We employ matrix-product state techniques to numerically study the zero-temperature spin transport in a finite spin-1/2 XXZ chain coupled to fermionic leads with a spin bias voltage. Current-voltage characteristics are calculated for parameters corresponding to the gapless XY phase and the gapped Néel phase. In both cases, the low-bias spin current is strongly suppressed unless the parameters of the model are fine-tuned. For the XY phase, this corresponds to a conducting fixed point where the conductance agrees with the Luttinger-liquid prediction. In the Néel phase, fine-tuning the parameters similarly leads to an unsuppressed spin current with a linear current-voltage characteristic at low bias voltages. However, with increasing the bias voltage, there occurs a sharp crossover to a region where a current-voltage characteristic is no longer linear and the smaller differential conductance is observed. We furthermore show that the parameters maximizing the spin current minimize the Friedel oscillations at the interface, in agreement with the previous analyses of the charge current for inhomogeneous Hubbard and spinless fermion chains.

cond-mat.str-el↗

arXiv2018

Exciton-phonon cooperative mechanism of the triple-$q$ charge-density-wave and antiferroelectric electron polarization in TiSe$_2$

We investigate the microscopic mechanisms of the charge-density-wave (CDW) formation in a monolayer TiSe$_2$ using a realistic multiorbital $d$-$p$ model with electron-phonon coupling and intersite Coulomb (excitonic) interactions. First, we estimate the tight-binding bands of Ti $3d$ and Se $4p$ orbitals in the monolayer TiSe$_2$ on the basis of the first-principles band structure calculations. We thereby show orbital textures of the undistorted band structure near the Fermi level. Next, we derive the electron-phonon coupling using the tight-binding approximation and show that the softening occurs in the transverse phonon mode at the M point of the Brillouin zone. The stability of the triple-$q$ CDW state is thus examined to show that the transverse phonon modes at the M$_1$, M$_2$, and M$_3$ points are frozen simultaneously. Then, we introduce the intersite Coulomb interactions between the nearest-neighbor Ti and Se atoms that lead to the excitonic instability between the valence Se $4p$ and conduction Ti $3d$ bands. Treating the intersite Coulomb interactions in the mean-field approximation, we show that the electron-phonon and excitonic interactions cooperatively stabilize the triple-$q$ CDW state in TiSe$_2$. We also calculate a single-particle spectrum in the CDW state and reproduce the band folding spectra observed in photoemission spectroscopies. Finally, to clarify the nature of the CDW state, we examine the electronic charge density distribution and show that the CDW state in TiSe$_2$ is of a bond-type and induces a vortex-like antiferroelectric polarization in the kagome network of Ti atoms.

cond-mat.str-el↗

arXiv2018

Ground state phase diagram of Kitaev-Heisenberg model on honeycomb-triangular lattice

The Kitaev-Heisenberg model defined on both honeycomb and triangular lattices has been studied intensively in recent years as a possible model to describe spin-orbital physics in iridium oxides. In the model, there are many phases characteristic for each lattice. However, there is no study how the phases in the two lattices merge each other when geometry changes from honeycomb lattice to triangular lattice. We investigate the ground state of the Kitaev-Heisenberg model defined on the system connecting the honeycomb and triangular lattices, named a honeycomb-triangular lattice. We obtain a ground state phase diagram of this model with classical spins by using the Luttinger-Tisza method and classical Monte Carlo simulation. In addition to known phases in the honeycomb and triangular lattices, we find coexisting phases consisting of the known phases. Based on the exact diagonalization and density-matrix renormalization group calculations for the model with quantum spins, we find that quantum fluctuations less affect on the phase diagram.

cond-mat.str-el↗

arXiv2018

Insights into exfoliation possibility of MAX phases to MXenes

Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX phases are promising candidates for successful exfoliation into 2D MXenes, we perform extensive electronic structure and phonon calculations, and determine the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases. Our results show a clear correlation between the force constants and the bond strengths. As the total force constant of an "A" atom contributed from the neighboring atoms is smaller, the exfoliation energy becomes smaller, thus making exfoliation easier. We propose 37 MAX phases for successful exfoliation into 2D Ti$_2$C, Ti$_3$C$_2$, Ti$_4$C$_3, $Ti$_5$C$_4$, Ti$_2$N, Zr$_2$C, Hf$_2$C, V$_2$C, V$_3$C$_2$, V$_4$C$_3$, Nb$_2$C, Nb$_5$C$_4$, Ta$_2$C, Ta$_5$C$_4$, Cr$_2$C, Cr$_2$N, and Mo$_2$C MXenes. In addition, we explore the effect of charge injection on MAX phases. We find that the injected charges, both electrons and holes, are mainly received by the transition metals. This is due to the electronic property of MAX phases that the states near the Fermi energy are mainly dominated by $d$ orbitals of the transition metals. For negatively charged MAX phases, the electrons injected cause swelling of the structure and elongation of the bond distances along the $c$ axis, which hence weakens the binding. For positively charged MAX phases, on the other hand, the bonds become shorter and stronger. Therefore, we predict that the electron injection by electrochemistry or gating techniques can significantly facilitate the exfoliation possibility of MAX phases to 2D MXenes.

cond-mat.mtrl-sci↗

arXiv2017

Nanoclustering phase competition induces the resistivity hump in colossal magnetoresistive manganites

Using a two-band double-exchange model with Jahn-Teller lattice distortions and super-exchange interactions, supplemented by quenched disorder, at electron density $n=0.65$, we explicitly demonstrate the coexistence of the $n$ = 1/2-type ($π, π$) charge-ordered and the ferromagnetic nanoclusters above the ferromagnetic transition temperature $T_{\rm c}$ in colossal magnetoresistive (CMR) manganites. The resistivity increases due to the enhancement of the volume fraction of the charge-ordered and the ferromagnetic nanoclusters with decreasing the temperature down to $T_{\rm c}$. The ferromagnetic nanoclusters start to grow and merge, and the volume fraction of the charge-ordered nanoclusters decreases below $T_{\rm c}$, leading to the sharp drop in the resistivity. By applying a small external magnetic field $h$, we show that the resistivity above $T_{\rm c}$ increases, as compared with the case when $h=0$, a fact which further confirms the coexistence of the charge-ordered and the ferromagnetic nanoclusters. In addition, we show that the volume fraction of the charge-ordered nanoclusters decreases with increasing the bandwidth and consequently the resistivity hump diminishes for large bandwidth manganites, in good qualitative agreement with experiments. The obtained insights from our calculations provide a complete pathway to understand the phase competition in CMR manganites.

cond-mat.str-el↗

arXiv2017

Critical behavior of the two-dimensional icosahedron model

In the context of a discrete analogue of the classical Heisenberg model, we investigate critical behavior of the icosahedron model, where the interaction energy is defined as the inner product of neighboring vector spins of unit length pointing to vertices of the icosahedron. Effective correlation length and magnetization of the model are calculated by means of the corner-transfer matrix renormalization group (CTMRG) method. Scaling analysis with respect to the cutoff dimension $m$ in CTMRG reveals the second-order phase transition characterized by the exponents $ν= 1.62\pm0.02$ and $β= 0.12\pm0.01$. We also extract the central charge from the classical analogue of the entanglement entropy as $c = 1.90\pm0.02$, which cannot be explained by the minimal series of conformal field theory.

cond-mat.stat-mech↗

arXiv2017

Ground state phase diagram of the triangular lattice Hubbard model by density matrix renormalization group method

Two-dimensional density-matrix renormalization group method is employed to examine the ground state phase diagram of the Hubbard model on the triangular lattice at half filling. The calculation reveals two discontinuities in the double occupancy with increasing the repulsive Hubbard interaction U at Uc1 = 7.55 t and Uc2 = 9.65 t (t being the hopping integral), indicating that there are three phases separated by first order transitions. The absence of any singularity in physical quantities for 0 < U < Uc1 implies that this phase corresponds to a metallic phase. The local spin density induced by an applied pinning magnetic field for U > Uc2 exhibits a three sublattice feature, which is compatible with the Neel ordered state realized in the strong coupling limit. For Uc1 < U < Uc2, a response to the applied pinning magnetic field is comparable to that in the metallic phase but a relatively large spin correlation length is found with neither valence bond nor chiral magnetic order, suggesting a paramagnetic nature which resembles gapless spin liquid. The calculation also finds that the pair- ing correlation function monotonically decreases with increasing U and thus the superconductivity is unlikely in the intermediate phase.

cond-mat.str-el↗

arXiv2017

Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators

Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a Dirac-like band at the Fermi energy, it has been theoretically proposed that some of the MXenes will be topological insulators (TIs). Up to now, all of the predicted TI MXenes belong to transition metal carbides, whose transition metal atom is W, Mo or Cr. Here, on the basis of first-principles and Z2 index calculations, we demonstrate that some of the MXene nitrides can also be TIs. We find that Ti3N2F2 is a 2D TI, whereas Zr3N2F2 is a semimetal with nontrivial band topology and can be turned into a 2D TI when the lattice is stretched. We also find that the tensile strain can convert Hf3N2F2 semiconductor into a 2D TI. Since Ti is one of the mostly used transition metal element in the synthesized MXenes, we expect that our prediction can advance the future application of MXenes as TI devices.

cond-mat.mes-hall↗

arXiv2017

Direct experimental observation of the molecular Jeff=3/2 ground state in the lacunar spinel GaTa4Se8

Strong spin-orbit coupling lifts the degeneracy of t2g orbitals in 5d transition-metal systems, leaving a Kramers doublet and quartet with effective angular momentum of Jeff = 1/2 and 3/2, respectively. These spin-orbit entangled states can host exotic quantum phases such as topological Mott state, unconventional superconductivity, and quantum spin liquid. The lacunar spinel GaTa4Se8 was theoretically predicted to form the molecular Jeff = 3/2 ground state. Experimental verification of its existence is an important first step to exploring the consequences of the Jeff = 3/2 state. Here, we report direct experimental evidence of the Jeff = 3/2 state in GaTa4Se8 by means of excitation spectra of resonant inelastic x-rays scattering at the Ta L3 and L2 edges. We found that the excitations involving the Jeff = 1/2 molecular orbital were suppressed only at the Ta L2 edge, manifesting the realization of the molecular Jeff = 3/2 ground state in GaTa4Se8.

cond-mat.str-el↗

arXiv2017

Topological interpretation of Luttinger theorem

Based solely on the analytical properties of the single-particle Green's function of fermions at finite temperatures, we show that the generalized Luttinger theorem inherently possesses topological aspects. The topological interpretation of the generalized Luttinger theorem can be introduced because i) the Luttinger volume is represented as the winding number of the single-particle Green's function and thus ii) the deviation of the theorem, expressed with a ratio between the interacting and noninteracting single-particle Green's functions, is also represented as the winding number of this ratio. The formulation based on the winding number naturally leads to two types of the generalized Luttinger theorem. Exploring two examples of single-band translationally invariant interacting electrons, i.e., simple metal and Mott insulator, we show that the first type falls into the original statement for Fermi liquids given by Luttinger, while the second type corresponds to the extended one for non metallic cases with no Fermi surface generalized by Dzyaloshinskii. This formulation also allows us to derive a sufficient condition for the validity of the Luttinger theorem of the first type by applying the Rouche's theorem in complex analysis as an inequality. Moreover, we can rigorously prove in a non-perturbative manner, without assuming any detail of a microscopic Hamiltonian, that the generalized Luttinger theorem of both types is valid for generic interacting fermions as long as the particle-hole symmetry is preserved. Finally, we show that the winding number of the single-particle Green's function can also be associated with the distribution function of quasiparticles, and therefore the number of quasiparticles is equal to the Luttinger volume.

cond-mat.str-el↗

arXiv2017

Unravelling local spin polarization of Zhang-Rice singlet in lightly hole-doped cuprates using high-energy optical conductivity

Unrevealing local magnetic and electronic correlations in the vicinity of charge carriers is crucial in order to understand rich physical properties in correlated electron systems. Here, using high-energy optical conductivity (up to 35 eV) as a function of temperature and polarization, we observe a surprisingly strong spin polarization of the local spin singlet with enhanced ferromagnetic correlations between Cu spins near the doped holes in lightly hole-doped La$_{1.95}$Sr$_{0.05}$Cu$_{0.95}$Zn$_{0.05}$O$_{4}$. The changes of the local spin polarization manifest strongly in the temperature-dependent optical conductivity at ~7.2 eV, with an anomaly at the magnetic stripe phase (~25 K), accompanied by anomalous spectral-weight transfer in a broad energy range. Supported by theoretical calculations, we also assign high-energy optical transitions and their corresponding temperature dependence, particularly at ~2.5 ~8.7, ~9.7, ~11.3 and ~21.8 eV. Our result shows the importance of a strong mixture of spin singlet and triplet states in hole-doped cuprates and demonstrates a new strategy to probe local magnetic correlations using high- energy optical conductivity in correlated electron systems.

cond-mat.str-el↗

arXiv2017

Spin-anisotropic magnetic impurity in a Fermi gas: poor man's scaling equation integration

We consider a single magnetic impurity described by the spin--anisotropic s-d(f) exchange (Kondo) model and formulate scaling equation for the spin-anisotropic model when the density of states (DOS) of electrons is a power law function of energy (measured relative to the Fermi energy). We solve this equation containing terms up to the second order in coupling constants in terms of elliptic functions. From the obtained solution we find the phases corresponding to the infinite isotropic antiferromagnetic Heisenberg exchange, to the impurity spin decoupled from the electron environment (only for the pseudogap DOS), and to the infinite Ising exchange (only for the diverging DOS). We analyze the critical surfaces, corresponding to the finite isotropic antiferromagnetic Heisenberg exchange for the pseudogap DOS.

cond-mat.mes-hall↗