Related papers: Third-generation muffin-tin orbitals
Magnetically ordered materials tend to support bands of coherent propagating spin wave, or magnon, excitations. Topologically protected surface states of magnons offer a new path towards coherent spin transport for spintronics applications.…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
The monodromy of torus bundles associated to completely integrable systems can be computed using geometric techniques (constructing homology cycles) or analytic arguments (computing discontinuities of abelian integrals). In this article we…
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…
Round hollow fiber membranes are long-established in applications such as gas separation, ultrafiltration and blood dialysis. Yet, it is well known that geometrical topologies can introduce secondary ow patterns counteracting mass transport…
A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…
An unexpectedly large transient magnetization induced by circularly polarized ferroelectric phonons was recently observed in a nonmagnetic insulator SrTiO3 [Nature 628, 534 (2024)]. We use a minimal molecular orbital model to demonstrate…
Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid…
In the presence of crystalline symmetries, second-order topological insulators can be featured by the polarization which is believed identical to the Wannier center. In this Letter, we show that second-order topological insulators are…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
Recently the structural transition in Na2Ti3Cl8 at 200 K with the formation of triangular Ti3 clusters was studied by ab-initio calculations in PRL 124, 167203 (2020). It was concluded on the basis of the DFT+U results that the usual band…
Motivated by recent observation of the quantum spin Hall effect in monolayer germanene and twisted bilayer transition-metal-dichalcogenides (TMDs), we study the topological phases of moir\'e twisted bilayers with time-reversal symmetry and…
Being dispersionless, flat bands on periodic lattices are solely characterized by their macroscopically degenerate eigenstates: compact localized states (CLSs) in real space and Bloch states in reciprocal space. Based on this property, this…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
In addition to a plethora of emergent phenomena, the spatial topology of optical vortices enables an array of applications spanning communications to quantum photonics. Nonlinear optics is essential in this context, providing access to an…
In this paper, we present a construction toward a new type of TQFTs at the crossroads of low-dimensional topology, algebraic geometry, physics, and homotopy theory. It assigns TMF-modules to closed 3-manifolds and maps of TMF-modules to…
The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down…
Two-dimensional semiconducting moir\'e materials have emerged as a highly tunable platform for exploring novel quantum phenomena. Recently, tMoTe2 has attracted significant attentions due to the observation of the long-sought fractional…
The class of quantum affinizations includes quantum affine algebras and quantum toroidal algebras. In general they have no Hopf algebra structure, but have a "coproduct" (the Drinfeld coproduct) which does not produce tensor products of…