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.

Slater Insulator in Iridate Perovskites with Strong Spin-Orbit Coupling.

The perovskite SrIrO_{3} is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be achieved by tuning the SOC, Hubbard interactions, and/or lattice symmetry. Here, we report that the substitution of nonmagnetic, isovalent Sn^{4+} for Ir^{4+} in the SrIr_{1-x}Sn_{x}O_{3} perovskites synthesized under high pressure leads to a metal-insulator transition to an antiferromagnetic (AF) phase at T_{N}≥225  K.

Thermodynamics of Macromolecular Association in Heterogeneous Crowding Environments: Theoretical and Simulation Studies with a Simplified Model.

The cytoplasm of a cell is crowded with many different kinds of macromolecules. The macromolecular crowding affects the thermodynamics and kinetics of biological reactions in a living cell, such as protein folding, association, and diffusion. Theoretical and simulation studies using simplified models focus on the essential features of the crowding effects and provide a basis for analyzing experimental data.

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.

How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study.

The geometries and electronic structures of selenolate-protected Au nanoclusters, Au24(SeR)20 and Au20(SeR)16, and their thiolate analogues are theoretically investigated with DFT and SCS-MP2 methods, to elucidate the electronic structure of their unusual Au8 core and the reason why they have the unusual entangled "staple-like" chain ligands. The Au8 core is understood to be an [Au4](2+) dimer in which the [Au4](2+) species has a tetrahedral geometry with a closed-shell singlet ground state. The SCS-MP2 method successfully reproduced the distance between two [Au4](2+) moieties, but the DFT with various functionals failed it, suggesting that the dispersion interaction is crucial between these two [Au4](2+) moieties.

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.