Pseudogap in electron-doped cuprates: Strong correlation leading to band splitting.

The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates PrLaCeCuO showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary.

Variational benchmarks for quantum many-body problems.

The continued development of computational approaches to many-body ground-state problems in physics and chemistry calls for a consistent way to assess its overall progress. In this work, we introduce a metric of variational accuracy, the V-score, obtained from the variational energy and its variance. We provide an extensive curated dataset of variational calculations of many-body quantum systems, identifying cases where state-of-the-art numerical approaches show limited accuracy and future algorithms or computational platforms, such as quantum computing, could provide improved accuracy.

Constructing exact representations of quantum many-body systems with deep neural networks.

Obtaining accurate properties of many-body interacting quantum matter is a long-standing challenge in theoretical physics and chemistry, rooting into the complexity of the many-body wave-function. Classical representations of many-body states constitute a key tool for both analytical and numerical approaches to interacting quantum problems. Here, we introduce a technique to construct classical representations of many-body quantum systems based on artificial neural networks.

Competition among Superconducting, Antiferromagnetic, and Charge Orders with Intervention by Phase Separation in the 2D Holstein-Hubbard Model.

Using a variational Monte Carlo method, we study the competition of strong electron-electron and electron-phonon interactions in the ground state of the Holstein-Hubbard model on a square lattice. At half filling, an extended intermediate metallic or weakly superconducting (SC) phase emerges, sandwiched between antiferromagnetic and charge order (CO) insulating phases. By carrier doping into the CO insulator, the SC order dramatically increases for strong electron-phonon couplings, but is largely hampered by wide phase separation (PS) regions.

Correlation-induced superconductivity dynamically stabilized and enhanced by laser irradiation.

Studies on out-of-equilibrium dynamics have paved a way to realize a new state of matter. Superconductor-like properties above room temperatures recently suggested to be in copper oxides achieved by selectively exciting vibrational phonon modes by laser have inspired studies on an alternative and general strategy to be pursued for high-temperature superconductivity. We show that the superconductivity can be enhanced by irradiating laser to correlated electron systems owing to two mechanisms: First, the effective attractive interaction of carriers is enhanced by the dynamical localization mechanism, which drives the system into strong coupling regions.

Volume-wise destruction of the antiferromagnetic Mott insulating state through quantum tuning.

RENiO3 (RE=rare-earth element) and V2O3 are archetypal Mott insulator systems. When tuned by chemical substitution (RENiO3) or pressure (V2O3), they exhibit a quantum phase transition (QPT) between an antiferromagnetic Mott insulating state and a paramagnetic metallic state. Because novel physics often appears near a Mott QPT, the details of this transition, such as whether it is first or second order, are important.

Self-optimized superconductivity attainable by interlayer phase separation at cuprate interfaces.

Stabilizing superconductivity at high temperatures and elucidating its mechanism have long been major challenges of materials research in condensed matter physics. Meanwhile, recent progress in nanostructuring offers unprecedented possibilities for designing novel functionalities. Above all, thin films of cuprate and iron-based high-temperature superconductors exhibit remarkably better superconducting characteristics (for example, higher critical temperatures) than in the bulk, but the underlying mechanism is still not understood.

Hidden Fermionic Excitation Boosting High-Temperature Superconductivity in Cuprates.

The dynamics of a microscopic cuprate model, namely, the two-dimensional Hubbard model, is studied with a cluster extension of the dynamical mean-field theory. We find a nontrivial structure of the frequency-dependent self-energies, which describes an unprecedented interplay between the pseudogap and superconductivity. We show that these properties are well described by quasiparticles hybridizing with (hidden) fermionic excitations, emergent from the strong electronic correlations.

Exciton Lifetime Paradoxically Enhanced by Dissipation and Decoherence: Toward Efficient Energy Conversion of a Solar Cell.

Energy dissipation and decoherence are at first glance harmful to acquiring the long exciton lifetime desired for efficient photovoltaics. In the presence of both optically forbidden (namely, dark) and allowed (bright) excitons, however, they can be instrumental, as suggested in photosynthesis. By simulating the quantum dynamics of exciton relaxations, we show that the optimized decoherence that imposes a quantum-to-classical crossover with the dissipation realizes a dramatically longer lifetime.

Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO.

Two families of high-temperature superconductors whose critical temperatures are higher than 50 K are known. One are the copper oxides and the other are the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher T(c) superconductors.

First-principles study of the honeycomb-lattice iridates Na2IrO3 in the presence of strong spin-orbit interaction and electron correlations.

An effective low-energy Hamiltonian of itinerant electrons for iridium oxide Na2IrO3 is derived by an ab initio downfolding scheme. The model is then reduced to an effective spin model on a honeycomb lattice by the strong coupling expansion. Here we show that the ab initio model contains spin-spin anisotropic exchange terms in addition to the extensively studied Kitaev and Heisenberg exchange interactions, and allows us to describe the experimentally observed zigzag magnetic order, interpreted as the state stabilized by the antiferromagnetic coupling of the ferromagnetic chains.

Atomically resolved spectroscopic study of Sr2IrO4: experiment and theory.

Particularly in Sr2IrO4, the interplay between spin-orbit coupling, bandwidth and on-site Coulomb repulsion stabilizes a J(eff) = 1/2 spin-orbital entangled insulating state at low temperatures. Whether this insulating phase is Mott- or Slater-type, 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).

Ab initio evidence for strong correlation associated with Mott proximity in iron-based superconductors.

We predict that iron-based superconductors discovered near d(6) configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correlated electron matter centered at the Mott insulator at d(5) (namely, half filling). This is based on the many-variable variational Monte Carlo results for ab initio low-energy models derived by the downfolding. The d(5) Mott proximity extends to subsequent emergence of incoherent metals, orbital differentiations due to the Mott physics, and Hund's rule coupling, followed by antiferromagnetic quantum criticality, in quantitative accordance with available experiments.

Unconventional quantum criticality emerging as a new common language of transition-metal compounds, heavy-fermion systems, and organic conductors.

We analyze and overview some of the different types of unconventional quantum criticalities by focusing on two origins. One origin of the unconventionality is the proximity to first-order transitions. The border between the first-order and continuous transitions is described by a quantum tricritical point (QTCP) for symmetry breaking transitions.

Composite-fermion theory for pseudogap, Fermi arc, hole pocket, and non-Fermi liquid of underdoped cuprate superconductors.

We propose that an extension of the exciton concept to doped Mott insulators offers a fruitful insight into challenging issues of the copper oxide superconductors. In our extension, new fermionic excitations called cofermions emerge in conjunction to generalized excitons. The cofermions hybridize with conventional quasiparticles.

Evolution of electronic structure of doped Mott insulators: reconstruction of poles and zeros of Green's function.

We study the evolution of metals from Mott insulators in the carrier-doped 2D Hubbard model using a cluster extension of the dynamical mean-field theory. While the conventional metal is simply characterized by the Fermi surface (pole of the Green function G), interference of the zero surfaces of G with the pole surfaces becomes crucial in the doped Mott insulators. Mutually interfering pole and zero surfaces are dramatically transferred over the Mott gap, when lightly doped holes synergetically loosen the doublon-holon binding.

Soft hubbard gaps in disordered itinerant models with short-range interaction.

We study the Anderson-Hubbard model in the Hartree-Fock approximation and the exact diagonalization under the coexistence of short-range interaction and diagonal disorder. We show that there exist unconventional soft gaps, where the single-particle (SP) density of states (DOS) A follows a scaling in energy E as A(E) proportional, variantexp[-(-gammalog|E-E_{F}|);{d}] irrespective of electron filling and long-range order. Here, d is the spatial dimension, E_{F} the Fermi energy and gamma a nonuniversal constant.

Applications of path-integral renormalization group method combined with density functional theory.

The path-integral renormalization group method is an efficient tool for computing electronic structure of strongly correlated electron systems. Combined with the conventional density functional approaches as a hybrid scheme, it offers a first-principles method for complex materials with involved electron correlation effects. We assess the efficiency and applicability of the hybrid scheme by examining applications to Sr(2)VO(4) and YVO(3).

Electronic structure of strongly correlated systems emerging from combining path-integral renormalization group with the density-functional approach.

A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is constructed by a downfolding procedure using combinations of the constrained-LDA and the GW method. The obtained low-energy Hamiltonian is solved by the path-integral renormalization-group method, where spatial and dynamical fluctuations are fully considered.

Orbital-spin structure and lattice coupling in RTiO3 where R=La, Pr, Nd, and Sm.

The origin of the G-type antiferromagnetism [AFM(G)] and puzzling properties of RTiO3 with R=La are studied. We clarify that the crystal field from La caused by the GdFeO3-type distortion lifts the t(2g) degeneracy at Ti 3d orbitals. The lift stabilizes the AFM(G) with spin-exchange constant in agreement with neutron-scattering results.

Quantum phase transitions to charge-ordered and Wigner-crystal states under the interplay of lattice commensurability and long-range Coulomb interactions.

The relationship among the Wigner crystal, charge ordering, and the Mott insulator is studied by the path-integral renormalization group method in two-dimensional systems with long-range Coulomb interaction. In contrast to the insensitivity of the Hartree-Fock results, the stability of the solid drastically decreases with the decrease in the lattice commensurability. The transition to liquid occurs at the electron gas parameter r(s) approximately 2 for the filling n=1/2, showing a large reduction from r(s) approximately 35 in the continuum limit.