相关论文: Third-generation muffin-tin orbitals
We show that three-band superconductors with broken time reversal symmetry allow magnetic flux-carrying stable topological solitons which have only a slightly higher energy than ordinary vortices. Therefore they can be induced by…
Higher-order topological insulators (HOTIs) are described by symmetric exponentially decayed Wannier functions at some $necessary$ unoccupied Wyckoff positions and classified as obstructed atomic insulators (OAIs) in the topological quantum…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We study the modular symmetry on magnetized toroidal orbifolds with Scherk-Schwarz phases. In particular, we investigate finite modular flavor groups for three-generation modes on magnetized orbifolds. The three-generation modes can be the…
Atom optics demonstrates optical phenomena with coherent matter waves, providing a foundational connection between light and matter. Significant advances in optics have followed the realisation of structured light fields hosting complex…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
Slater-type orbitals (STOs) provide the physically correct description of atomic wavefunctions but have been largely replaced by Gaussian-type orbitals in computational chemistry due to the lack of closed-form multi-center integrals. We…
van der Waals nanomaterials supporting phonon polariton quasiparticles possess unprecedented light confinement capabilities, making them ideal systems for molecular sensing, thermal emission, and subwavelength imaging applications, but they…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
On the basis of the "molecular-orbital" representation which describes generic flat-band models, we propose a systematic way to construct a class of flat-band models with finite-range hoppings that have topological natures. In these models,…
In order to analytically capture and identify peculiarities in the electronic structure of silicene, Weaire-Thorpe(WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with the buckled 2D…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Moir\'e super-potentials in two-dimensional materials allow unprecedented control of the ratio between kinetic and interaction energy. By this, they pave the way to study a wide variety of strongly correlated physics under a new light. In…
Three dimensional (3D) third-order topological insulators (TIs) have zero-dimensional (0D) corner states, which are three dimensions lower than bulk. Here we investigate the third-order TIs on breathing pyrochlore lattices with p-orbital…
Flat bands imply lack of itinerancy due to some constraints that, in principle, results in anomalous behaviors with randomness. By a molecular orbital (MO) representation of the flat band systems, random MO models are introduced where the…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
Topological features of possible three-dimensional (3D) states in \alpha-type layered organic conductors are investigated within a unified framework based on Wannier charge centers (WCCs), aiming to identify their actual topological states.…
Two-dimensional (2D) materials have attracted much recent attention because they exhibit various distinct intrinsic properties/functionalities, which are, however, usually not interchangeable. Interestingly, here we propose a generic…
We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…
Hopfions, as three-dimensional topologically nontrivial structures described by poloidal and toroidal winding numbers, hold promise as robust information carriers in spintronics, functional materials, and optical communications. Although…