相关论文: Third-generation muffin-tin orbitals

We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…

Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…

Let L be a Schroedinger operator with periodic magnetic and electric potentials, a Maxwell operator in a periodic medium, or an arbitrary self-adjoint elliptic linear partial differential operator in R^n with coefficients periodic with…

We demonstrate that the concept of moir\'e flat bands can be generalized to achieve electronic band engineering in all three spatial dimensions. For many two dimensional van der Waals materials, twisting two adjacent layers with respect to…

Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…

We prove the existence of higher-order topological insulators in: {\it i}) fourfold rotoinversion invariant bulk crystals, and {\it ii}) inversion-symmetric systems with or without an additional three-fold rotation symmetry. These states of…

Muffin-tin methods have been instrumental in the design of honeycomb lattices that show, in contrast to graphene, separated s and in-plane p bands, a p orbital Dirac cone, and a p orbital flat band. Recently, such lattices have been…

The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…

The discovery of photonic higher-order topological insulators (HOTIs) has significantly expanded our understanding of band topology and provided unprecedented lower-dimensional topological boundary states for robust photonic devices.…

The discovery of flat-bands in magic-angle twisted bilayer graphene has underscored the potential of moire engineering for correlated states, but such phases are notoriously difficult to realize and highly fragile against perturbations.…

We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and…

A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…

Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…