Related papers: Structure and electron bands of phosphorus allotro…

Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…

We discuss the quasiparticle band structure of the antiferromagnetic phase of the planar Kondo lattice model with a half-filled conduction band, the so-called Kondo insulator. The band structure is obtained by bond fermion technique and…

Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and…

We consider electronic systems with a spontaneously broken continuous symmetry. The scattering vertex between electrons and Goldstone modes is calculated over the entire Brillouin zone using the random phase approximation. This calculation…

Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113}…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

The electronic structure of a vortex line trapped by a planar defect in a type-II superconductor is analyzed within the Bogoliubov-de Gennes theory. The normal reflection of electrons and holes at the defect plane results in the topological…

As the only non-carbon elemental layered allotrope, few-layer black phosphorus or phosphorene has emerged as a novel two-dimensional (2D) semiconductor with both high bulk mobility and a band gap. Here we report fabrication and transport…

Atomically thin black phosphorus (BP) is a promising two-dimensional material for fabricating electronic and optoelectronic nano-devices with high mobility and tunable bandgap structures. However, the charge-carrier mobility in few-layer…

The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…

In recent years, single element two-dimensional atom crystal materials have aroused extensive interest in many applications. Blue phosphorus, successfully synthesized on Au substrate by molecular beam epitaxy not long ago, shows unusual…

Knowing the band structure of materials is one of the prerequisites to understand their properties. Therefore, especially in the last decades, angle-resolved photoemission spectroscopy (ARPES) has become a highly demanded experimental tool…

By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…

The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…

We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…

We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…

Group theory analysis for two-dimensional elemental systems related to phosphorene is presented, including (i) graphene, silicene, germanene and stanene, (ii) dependence on the number of layers and (iii) two stacking arrangements. Departing…

We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…

We investigate the spectral and transport properties of an atomic chain of red phosphorus. We reveal the separation of flat-band states from the rest of the system and calculate its energy bands analytically. The topological properties of…

Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…