相关论文: Fe-DCA Metal-Organic Frameworks on the Bi2Se3(0001…

Two-dimensional (2D) magnetic second-order topological insulators (SOTIs) exhibit distinct topological phases characterized by spin-polarized zero-dimensional (0D) corner states, which have garnered significant interest. However, 2D…

We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…

Topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk bandgap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that Group V-VI…

We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…

We construct the dyadic Greens functions (DGFs) for a topological insulator (TI) stratified sphere within the framework of axion electrodynamics. For these DGFs, the additional expansion coefficients are included to account for the axion…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…

Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…

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…

We report the discovery of several classes of novel topological insulators (TIs) with hybrid-order boundary states generated from the first-order TIs with additional crystalline symmetries. Unlike the current studies on hybrid-order TIs…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

Controlling interfacial interactions in magnetic/topological insulator heterostructures is a major challenge for the emergence of novel spin-dependent electronic phenomena. As for any rational design of heterostructures that rely on…

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator, but have protected conducting states on their edge or surface. The 2D topological insulator is a quantum spin Hall insulator, which is a…

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…

In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…

The exploration of topological phases remains a cutting-edge research frontier, driven by their promising potential for next-generation electronic and quantum technologies. In this work, we employ first-principles calculations and…

The discovery of high-temperature superconductivity in Fe-based compounds [1,2] has triggered numerous investigations on the interplay between superconductivity and magnetism [3] and, more recently, on the enhancement of transition…

Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…

MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…