Valley-Polarized Topological Phases with In-Plane Magnetization.

The coexistence of valley polarization and topology has considerably facilitated the applications of 2D materials toward valleytronics device technology. However, isolated and distinct valleys are required to observe the valley-related quantum phenomenon. Herein, we report a new mechanism to generate in-plane magnetization direction-dependent isolated valley carriers by preserving or breaking the mirror symmetry in a 2D system.

Monte Carlo study of cuprate superconductors in a four-bandd-pmodel: role of orbital degrees of freedom.

Understanding the various competing phases in cuprate superconductors is a long-standing challenging problem. Recent studies have shown that orbital degrees of freedom, both Cuorbitals and Oorbitals, are a key ingredient for a unified understanding of cuprate superconductors, including the material dependence. Here we investigate a four-bandd-pmodel derived from the first-principles calculations with the variational Monte Carlo method, which allows us to elucidate competing phases on an equal footing.

Higher-order topological Mott insulator on the pyrochlore lattice.

We provide the first unbiased evidence for a higher-order topological Mott insulator in three dimensions by numerically exact quantum Monte Carlo simulations. This insulating phase is adiabatically connected to a third-order topological insulator in the noninteracting limit, which features gapless modes around the corners of the pyrochlore lattice and is characterized by a [Formula: see text] spin-Berry phase. The difference between the correlated and non-correlated topological phases is that in the former phase the gapless corner modes emerge only in spin excitations being Mott-like.

Generation of Current Vortex by Spin Current in Rashba Systems.

Employing unbiased large-scale time-dependent density-matrix renormalization-group simulations, we demonstrate the generation of a charge-current vortex via spin injection in the Rashba system. The spin current is polarized perpendicular to the system plane and injected from an attached antiferromagnetic spin chain. We discuss the conversion between spin and orbital angular momentum in the current vortex that occurs because of the conservation of the total angular momentum and the spin-orbit interaction.

Corner transfer matrix renormalization group analysis of the two-dimensional dodecahedron model.

We investigate the phase transition of the dodecahedron model on the square lattice. The model is a discrete analog of the classical Heisenberg model, which has continuous O(3) symmetry. In order to treat the large on-site degree of freedom q=20, we develop a massively parallelized numerical algorithm for the corner transfer matrix renormalization group method, incorporating EigenExa, the high-performance parallelized eigensolver.

Finite-m scaling analysis of Berezinskii-Kosterlitz-Thouless phase transitions and entanglement spectrum for the six-state clock model.

We investigate the Berezinskii-Kosterlitz-Thouless transitions for the square-lattice six-state clock model with the corner-transfer matrix renormalization group (CTMRG). Scaling analyses for effective correlation length, magnetization, and entanglement entropy with respect to the cutoff dimension m at the fixed point of the CTMRG provide transition temperatures consistent with a variety of recent numerical studies. We also reveal that the fixed-point spectrum of the corner-transfer matrix in the critical intermediate phase of the six-state clock model is characterized by the scaling dimension consistent with the c=1 boundary conformal field theory associated with the effective Z_{6} dual sine-Gordon model.

Mechanism of superconductivity and electron-hole doping asymmetry in κ-type molecular conductors.

Unconventional superconductivity in molecular conductors is observed at the border of metal-insulator transitions in correlated electrons under the influence of geometrical frustration. The symmetry as well as the mechanism of the superconductivity (SC) is highly controversial. To address this issue, we theoretically explore the electronic properties of carrier-doped molecular Mott system κ-(BEDT-TTF)X.

Novel MAB phases and insights into their exfoliation into 2D MBenes.

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining novel 2D transition metal borides, the so-called MBenes. Here, based on a set of phonon calculations, we show the dynamic stability of many Al-containing MAB phases, MAlB (M = Ti, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Tc), M2AlB2 (Sc, Ti, Zr, Hf, V, Cr, Mo, W, Mn, Tc, Fe, Rh, Ni), M3Al2B2 (M = Sc, T, Zr, Hf, Cr, Mn, Tc, Fe, Ru, Ni), M3AlB4 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe), and M4AlB6 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo). By comparing the formation energies of these MAB phases with those of their available competing binary M-B and M-Al, and ternary M-Al-B phases, we find that some of the Sc-, Ti-, V-, Cr-, Mo-, W-, Mn-, Tc-, and Fe-based MAB phases could be favorably synthesized under appropriate experimental conditions.

Two-dimensional ground-state mapping of a Mott-Hubbard system in a flexible field-effect device.

A Mott insulator sometimes induces unconventional superconductivity in its neighbors when doped and/or pressurized. Because the phase diagram should be strongly related to the microscopic mechanism of the superconductivity, it is important to obtain the global phase diagram surrounding the Mott insulating state. However, the parameter available for controlling the ground state of most Mott insulating materials is one-dimensional owing to technical limitations.

Photoinduced η Pairing in the Hubbard Model.

By employing unbiased numerical methods, we show that pulse irradiation can induce unconventional superconductivity even in the Mott insulator of the Hubbard model. The superconductivity found here in the photoexcited state is due to the η-pairing mechanism, characterized by staggered pair-density-wave oscillations in the off-diagonal long-range correlation, and is absent in the ground-state phase diagram; i.e.

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 correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene at low strain, multideterminant Heitler-London correlations stabilize between ≃8.

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.

Critical behavior of the two-dimensional icosahedron model.

In the context of a discrete analog of the classical Heisenberg model, we investigate the 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 the vertices of the icosahedron. The effective correlation length and magnetization of the model are calculated by means of the corner-transfer-matrix renormalization group (CTMRG) method. A scaling analysis with respect to the cutoff dimension m in CTMRG reveals a second-order phase transition characterized by the exponents ν=1.

Direct experimental observation of the molecular J = 3/2 ground state in the lacunar spinel GaTaSe.

Strong spin-orbit coupling lifts the degeneracy of t orbitals in 5d transition-metal systems, leaving a Kramers doublet and quartet with effective angular momentum of J  = 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 GaTaSe was theoretically predicted to form the molecular J  = 3/2 ground state.

From a Quasimolecular Band Insulator to a Relativistic Mott Insulator in t_{2g}^{5} Systems with a Honeycomb Lattice Structure.

The t_{2g} orbitals of an edge-shared transition-metal oxide with a honeycomb lattice structure form dispersionless electronic bands when only hopping mediated by the edge-sharing oxygens is accessible. This is due to the formation of isolated quasimolecular orbitals (QMOs) in each hexagon, introduced recently by Mazin et al. [Phys.

Electron-hole doping asymmetry of Fermi surface reconstructed in a simple Mott insulator.

It is widely recognized that the effect of doping into a Mott insulator is complicated and unpredictable, as can be seen by examining the Hall coefficient in high Tc cuprates. The doping effect, including the electron-hole doping asymmetry, may be more straightforward in doped organic Mott insulators owing to their simple electronic structures. Here we investigate the doping asymmetry of an organic Mott insulator by carrying out electric-double-layer transistor measurements and using cluster perturbation theory.

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation.

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular dynamics based on the quantum Monte Carlo method, which can describe accurately the electronic correlation and treat a large number of hydrogen atoms, allowing a realistic and reliable prediction of thermodynamic properties. We find that the molecular liquid phase is unexpectedly stable, and the transition towards a fully atomic liquid phase occurs at much higher pressure than previously believed.

Monte Carlo study of an unconventional superconducting phase in iridium oxide J(eff)=1/2 Mott insulators induced by carrier doping.

Based on a microscopic theoretical study, we show that novel superconductivity is induced by carrier doping in layered perovskite Ir oxides where a strong spin-orbit coupling causes an effective total angular momentum J(eff)=1/2 Mott insulator. Using a variational Monte Carlo method, we find an unconventional superconducting state in the ground state phase diagram of a t(2g) three-orbital Hubbard model on the square lattice. This superconducting state is characterized by a d(x(2)-y(2))-wave "pseudospin singlet" formed by the J(eff)=1/2 Kramers doublet, which thus contains interorbital as well as both singlet and triplet components of t(2g) electrons.

Absence of a spin liquid phase in the Hubbard model on the honeycomb lattice.

A spin liquid is a novel quantum state of matter with no conventional order parameter where a finite charge gap exists even though the band theory would predict metallic behavior. Finding a stable spin liquid in two or higher spatial dimensions is one of the most challenging and debated issues in condensed matter physics. Very recently, it has been reported that a model of graphene, i.

Microscopic study of a spin-orbit-induced Mott insulator in Ir oxides.

Motivated by recent experiments of a novel 5d Mott insulator in Sr2IrO4, we have studied the two-dimensional three-orbital Hubbard model with a spin-orbit coupling λ. The variational Monte Carlo method is used to obtain the ground state phase diagram with varying an on-site Coulomb interaction U as well as λ. It is found that the transition from a paramagnetic metal to an antiferromagnetic insulator occurs at a finite U=U(MI), which is greatly reduced by a large λ, characteristic of 5d electrons, and leads to the "spin-orbit-induced" Mott insulator.

New family of three-dimensional topological insulators with antiperovskite structure.

All known topological insulators are crystallographically related to either the noncentrosymmetric zinc-blende HgTe-type family or to the hexagonal centrosymmetric Bi2Se3 one. Through first-principles calculations, here we show evidence that under a proper uniaxial strain cubic ternary centrosymmetric antiperovskite compounds (M3N)Bi (M=Ca, Sr, and Ba) are three-dimensional topological insulators. This proposed family of materials is chemically inert and the lattice structure is well matched to important semiconductors, which provides a rich platform to easily integrate with electronic devices.

Exchange bias driven by the Dzyaloshinskii-Moriya interaction and ferroelectric polarization at G-type antiferromagnetic perovskite interfaces.

Exchange bias is usually rationalized invoking spin pinning effects caused by uncompensated antiferromagnetic interfaces. However, for compensated antiferromagnets other extrinsic factors, such as interface roughness or spin canting, have to be considered to produce a small uncompensation. As an alternative, here we propose two (related) possible mechanisms, driven by the intrinsic Dzyaloshinskii-Moriya interaction and ferroelectric polarization, for the explanation of exchange bias effects in perovskites with compensated G-type antiferromagnetism.

Unveiling new magnetic phases of undoped and doped manganites.

Novel ground-state spin structures in undoped and lightly doped manganites are investigated based on the orbital-degenerate double-exchange model, via mean-field and numerical techniques. In undoped manganites, a new antiferromagnetic (AFM) state, called the E-type phase, is found adjacent in parameter space to the A-type AFM phase. Its structure is in agreement with recent experimental results.

Robust D-wave pairing correlations in a hole-doped spin-fermion model.

Pairing correlations are studied numerically in a hole-doped spin-fermion model. Simulations performed on up to 12 x 12 clusters provide indications of D-wave superconductivity away from half-filling comparable to those of the 2D t-J model. The pairing correlations are the strongest in the direction perpendicular to the dynamic stripes that appear in the ground state at some densities.