Related papers: Third-generation muffin-tin orbitals
The newly discovered topological crystalline insulators (TCIs) harbor a complex band structure involving multiple Dirac cones. These materials are potentially highly tunable by external electric field, temperature or strain and could find…
We provide an illustration of a geometric structure that exhibits the spin-half wave-function characteristics, namely that its full rotation displays a phase inversion. We show that general fractional-spin geometric structures are possible,…
Using first-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insulators (3DTI). We demonstrate that the…
Monolayer group-III monochalcogenides (MX, M = Ga, In; X = S, Se, Te), an emerging category of two-dimensional (2D) semiconductors, hold great promise for electronics, optoelectronics and catalysts. By first-principles calculations, we show…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
Symmetry protected topological (SPT) phases are gapped phases of matter that cannot be deformed to a trivial phase without breaking the symmetry or closing the bulk gap. Here, we introduce a new notion of a topological obstruction that is…
We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation…
Traditional electronic devices rely on the electron's intrinsic degrees of freedom (d.o.f.) to process information. However, additional d.o.f. like the valley, can emerge in the low-energy states of certain systems. Here, we show that the…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
Three-dimensional (3D) topological insulators (TI) are novel quantum materials with insulating bulk and topologically protected metallic surfaces with Dirac-like band structure. The spin-helical Dirac surface states are expected to host…
Twisted vdW quantum materials have emerged as a rapidly developing field of 2D semiconductors. These materials establish a new central research area and provide a promising platform for studying quantum phenomena and investigating the…
We study a twisted Hubbard tube modeling the [CrAs] structure of quasi-one-dimensional superconductors A2Cr3As3 (A = K, Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective…
We introduce new topological quantum invariants of compact oriented 3-manifolds with boundary where the boundary is a disjoint union of two identical surfaces. The invariants are constructed via surgery on manifolds of the form $F \times I$…
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…
Recent interest in point and line node semimetals has led to the proposal and discovery of these phenomena in numerous systems. Frequently, though, these nodal systems are described in terms of individual properties reliant on specific…
Computing topological invariants of 3-manifolds is generally intractable, yet specialized algebraic structures can enable efficient algorithms. For Witten-Reshetikhin-Turaev (WRT) invariants of torus bundles, we exploit the non-commutative…
Three-dimensional topological insulators (TIs) are a perfectly tuned quantum-mechanical machinery in which counter-propagating and oppositely spin-polarized conduction channels balance each other on the surface of the material. This…
Spin-orbit coupling in crystals is known to lead to unusual direction dependent exchange interactions, however understanding of the consequeces of such effects in molecular crystals is incomplete. Here we perform four component relativistic…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…