相关论文: Third-generation muffin-tin orbitals
We demonstrate that nontrivial multiband topological invariants of electronic wavefunctions can be revealed through orbital magnetization responses to external magnetic fields. We find that decomposing orbital magnetization into energetic…
Basic mechanisms controlling orbital order and orbital fluctuations in transition metal oxides are discussed. The lattice driven classical orbital picture, e.g. like in manganites LaMnO$_3$, is contrasted to the quantum behavior of orbitals…
The interplay of $sp^2$- and $sp^3$-type bonding defines silicon allotropes in two- and three-dimensional forms. A novel two-dimensional phase bearing structural resembleance to a single MoS$_2$ layer is found to possess a lower total…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
We show that $G$-Fano threefolds are mirror-modular. 1. Mirror maps are inversed reversed Hauptmoduln for moonshine subgroups of $SL_2(\mathbb{R})$. 2. Quantum periods, shifted by an integer constant (eigenvalue of quantum operator on…
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a…
Twisted magnons (TMs) carrying orbital angular momentum (OAM) have attracted much attention from the magnonic community. The fabrication of such novel magnon state however is still challenging. Here we present a simple method to generate…
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of…
We discuss an efficiency of various band structure algorithms in determining the Fermi surface (FS) of the paramagnetic ErGa3. The linear muffin-tin orbital (LMTO) in the atomic sphere approximation (ASA) method and three full potential…
In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Van der Waals monolayers featuring magnetic states provide a fundamental building block for artificial quantum matter. Here, we establish the emergence of a multicomponent ground state featuring magneto-orbital excitations of the…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
High-order topological insulators (HOTIs), as generalized from topological crystalline insulators (TCIs), are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We study the third moment for functions on arbitrary compact Lie groups. We use techniques of representation theory to generalize the notion of band-limited functions in classical Fourier theory to functions on the compact groups $SU(n),…
Topological phases of matter is a natural place for encoding robust qubits for quantum computation. In this work we extend the newly introduced class of qubits based on valence-bond solid models with SPT (symmetry-protected topological)…
Spin-orbital liquids provide an exactly solvable route to three-dimensional Z2 quantum spin liquids beyond the original Kitaev setting. Built from higher-dimensional Clifford-algebra representations, spin-orbital Hamiltonians can be…