相关论文: Structures of group-15 elemental solids from an ef…

The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…

In the quest for high-spin building blocks to form covalently bonded 1D or 2D materials with controlled magnetic interactions, $\pi$-electron magnetism provides an ideal framework to engineer large ferromagnetic interactions between…

This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…

We theoretically investigate a model with electrons and holes whose Fermi surfaces are perfectly nested. The fermions are assumed to be interacting, both with each other and with the lattice. To suppress inhomogeneous states, a sufficiently…

Pi-conjugated covalent organic frameworks (COFs) provide a versatile platform for the realization of designer quantum nanomaterials. Strong electron-electron correlation within these artificial lattices can give rise to exotic phases of…

We discuss the ground state of a pyrochlore lattice of threefold-orbitally-degenerate $S=1/2$ magnetic ions. We derive an effective spin-orbital Hamiltonian and show that the orbital degrees of freedom can modulate the spin exchange,…

We study the half-filled Hubbard model on a one-parameter family of vortex-full square lattices ranging from the isotropic case to weakly coupled Hubbard dimers. The ground-state phase diagram consists of four phases: A semi-metal and a…

Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…

We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…

Group 15 elements in zero oxidation state (P, As, Sb and Bi), also called pnictogens, are rarely used in catalysis due to the difficulties associated in preparing well-structured and stable materials. Here, we report on the synthesis of…

Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium hydride (PsH) dimer composed of two protons,…

The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…

Dimer models have long been a fruitful playground for understanding topological physics. Here we introduce a new class - termed Majorana-dimer models - wherein bosonic dimers are decorated with pairs of Majorana modes. We find that the…

One of the hallmarks of topological insulators is the correspondence between the value of its bulk topological invariant and the number of topologically protected edge modes observed in a finite-sized sample. This bulk-boundary…

Turbulent vortex structures emerging in bacterial active fluids can be organized into regular vortex lattices by weak geometrical constraints such as obstacles. Here we show, using a continuum-theoretical approach, that the formation and…

We study the quantum many-body instabilities of interacting electrons with SU(2)$\times$SU(2) symmetry in spin and orbital degrees of freedom on the triangular lattice near van-Hove filling. Our work is motivated by effective models for the…

The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…

The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…

A fundamental open problem in condensed matter physics is how the dichotomy between conventional and topological band insulators is modified in the presence of strong electron interactions. We show that there are 6 new electronic…

Physical systems defined on hyperbolic lattices may exhibit phases of matter that only emerge due to negative curvature. We focus on the case of the Ising model under open boundary conditions and show that an ``intermediate'' phase emerges…