相关论文: Third-generation muffin-tin orbitals

Twisted two-dimensional bi-layers offer exquisite control on the electronic bandstructure through the interlayer rotation and coupling, enabling magic-angle flat-band superconductivity and moir\'e excitons. Here, we demonstrate how…

Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in…

We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…

We present a theory of the collective orbital excitation termed orbital wave in perovskite titanates and vanadates with the triply degenerate $t_{2g}$ orbitals. The dispersion relations of the orbital waves for the orbital ordered LaVO$_3$,…

Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…

Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…

We study the orbital magnetic quadrupole moment (MQM) in three dimensional higher-order topological phases. Much like electric quadrupole moment, which is associated with a charge response on the boundaries of a finite sample, the diagonal…

We initiate the axiomatic study of affine oriented matroids (AOMs) on arbitrary ground sets, obtaining fundamental notions such as minors, reorientations and a natural embedding into the frame work of Complexes of Oriented Matroids. The…

The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…

We provide an exact construction of interaction Hamiltonians on a one-dimensional lattice which grow as a polynomial multiplied by an exponential with the lattice site separation as a matrix product operator (MPO), a type of one-dimensional…

One of the main challenges in 3d-3d correspondence is that no existent approach offers a complete description of 3d $N=2$ SCFT $T[M_3]$ --- or, rather, a "collection of SCFTs" as we refer to it in the paper --- for all types of 3-manifolds…

Higher-order topological insulators have been introduced in the precursory Benalcazar-Bernevig-Hughes quadrupole model, but no electronic compound has been proposed to be a quadrupole topological insulator (QTI) yet. In this work, we…

We develop a theoretical model, relying on the well established sp3 bond-orbital theory, to describe the strain-induced $\chi^{(2)}$ in tetrahedrally coordinated centrosymmetric covalent crystals, like silicon. With this approach we are…

Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…

Orbital torque (OT) offers a highly efficient way for electrical magnetization manipulation. However, its potential in the emerging field of flexible spintronics remains largely unexplored. Here, we demonstrate a flexible and robust OT…

Moire engineering as a configuration method to twist van der Waals materials has delivered a series of advances in electronics, magnetics and optics. Yet these advances stem from peculiar moire superlattices which form at small specific…

We consider the orbital ordering in LaMnO3 and similar systems, proceeding from the band picture. We show that for the realistic magnetic structure of A-type there exists a complete nesting betweeen two e_g-bands. As a result there occurs…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

Levin-Wen models are microscopic spin models for topological phases of matter in (2+1)-dimension. We introduce a generalization of such models to (3+1)-dimension based on unitary braided fusion categories, also known as unitary premodular…

Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…