相关论文: Third-generation muffin-tin orbitals
The topological properties of the bulk band structure of a three-dimensional topological insulator (TI) manifest themselves in the form of metallic surface states. In this paper, we propose a probe which directly couples to an exotic…
Topological lattice defects, such as dislocations and grain boundaries (GBs), are ubiquitously present in the bulk of quantum materials and externally tunable in metamaterials. In terms of robust modes, localized near the defect cores, they…
The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method. The calculated frequencies in the cubic phase…
Moir\'e superlattices provide a compelling platform for exploring exotic correlated physics. Electronic interference within these systems often results in flat bands with localized electrons, which are typically described by effective…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
We introduce one-parameter families of spin chain ansatz wavefunctions constructed from chiral conformal field theory correlators on a torus, with the modular parameter $\tau$ serving as the deformation parameter. In the cylinder limit…
The class of transparent conductive oxides includes the material indium tin oxide (ITO) and has become a widely used material of modern every-day life such as in touch screens of smart phones and watches, but also used as an optically…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
The spinor representation is developed and used to investigate minimal surfaces in ${\bfR}^3$ with embedded planar ends. The moduli spaces of planar-ended minimal spheres and real projective planes are determined, and new families of…
Matrix Product Operators (MPOs) are tensor networks representing operators acting on 1D systems. They model a wide variety of situations, including communication channels with memory effects, quantum cellular automata, mixed states in 1D…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
Unlike the spin-1/2 fermions, the Lieb and Dice lattices both host triply-degenerate low-energy excitations. Here, we discuss Moir\'e structures involving twisted bilayers of these lattices, which are shown to exhibit a tunable number of…
Alloying stands out as a pivotal technological method employed across various compounds, be they metallic, magnetic, or semiconducting, serving to fine-tune their properties to meet specific requirements. Ternary semiconductors represent a…
We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band,…
Moir\'e superlattices in transition metal dichalcogenide (TMD) heterostructures can host novel correlated quantum phenomena due to the interplay of narrow moir\'e flat bands and strong, long-range Coulomb interactions1-5. However,…
We propose that three-dimensional layered octagonal quasicrystals can host magnetic-field-tunable M\"{o}bius insulators and various higher-order topological insulators (HOTIs), enabled by the interplay of quasicrystalline symmetry and…
We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the orbitals obtained by carrying out a Wannier transform on…
The recent surge of interest in moir\'e superlattices of twisted van der Waals compounds has spotlighted the emergence of unconventional superconductivity and novel electronic phases. However, the range of moir\'e phenomena can be…
Excitonic effects in the linear optical response of semiconductors are well-known and the subject of countless experimental and theoretical studies. For the technologically important second order nonlinear response, however, description of…
We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide by means of the $N$th order muffin-tin orbital implementation of density functional theory combined with dynamical mean-field theory. The…