相关论文: Structures of group-15 elemental solids from an ef…
The mathematical field of topology has become a framework to describe the low-energy electronic structure of crystalline solids. A typical feature of a bulk insulating three-dimensional topological crystal are conducting two-dimensional…
A higher order topological insulator is an extended notion of the conventional topological insulator, which belongs to a special class of topological insulators where the conventional bulk-boundary correspondence is not applicable. The bulk…
Multilayer graphene systems with a rhombohedral stacking order harbor nearly flat bands in their single-particle spectrum. We propose ansatz states to describe the surface-localized states of flat band electrons. The absence of kinetic…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
Flat band systems have recently attracted significant attention due to their instability under small perturbations, which can lead to the stabilization of many exotic quantum phases. We study a trimer ladder which shows a middle flat band…
Poly(indenoindenes) are {\pi}-conjugated ladder carbon polymers with alternating hexagons and pentagons hosting one unpaired electron for each five-membered ring in the open-shell limit. Here we study the main magnetic interactions that are…
We study near-neighbour and dipolar Ising models on a lattice of corner-sharing octahedra. In an extended parameter range of both models, frustration between antiferromagnetism and a spin-ice-like three-in-three-out rule stabilises a…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
We study the ground states of cold atoms in the tight-binding bands built from p-orbitals on a two dimensional honeycomb optical lattice. The band structure includes two completely flat bands. Exact many-body ground states with on-site…
Composite rigging systems, involving membranes that meet on strings that meet on monopoles, arise naturally by the Kibble mechanism as topological defects in field theories involving spontaneous symmetry breaking. Such systems will tend to…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
Motivated by experiments on non-magnetic triangular-lattice Mott insulators, we study one candidate paramagnetic phase, the columnar dimer (or valence-bond) phase. We apply variants of the bond-operator theory to a dimerized and spatially…
The spin-orbital model for triply degenerate t_2g electrons on a triangular lattice has been shown to be dominated by dimers: the phase diagram contains both strongly resonating, compound spin-orbital dimer states and quasi-static,…
We investigate the interplay of onsite Coulomb repulsion and various mechanisms breaking the fourfold lattice symmetry in a three-band model for the iron planes of iron-based superconductors. Using cluster-perturbation theory allows us to…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Loop arrangements and their quantum superpositions describe several interesting many-particle states. We propose that they also describe bonding in a class of transition metal dichalcogenides. We present an effective quantum loop model for…
We propose a class of microstructurally informed models for the linear elastic mechanical behavior of cross-linked polymer networks such as the actin cytoskeleton. Salient features of the models include the possibility to represent…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…