Related papers: Electronic Structures of CaAlSi with Different Sta…
Potassium (K) intercalated manganese phthalocyanine (MnPc) reveals vast changes of its electronic states close to the Fermi level. However, theoretical studies are controversial regarding the electronic configuration. Here, MnPc doped with…
We study the electronic structure of bulk 1T-TaSe$_2$ in the charge density wave phase at low temperature. Our spatially and angle resolved photoemission (ARPES) data show insulating areas coexisting with metallic regions characterized by a…
We present a first-principles study of effects of small biaxial strain ($|\varepsilon|\le 5\%$) and perpendicular electric field (E-field) on the electronic and phonon properties of low-buckled silicene and germanene. With an increase of…
We investigate systematically the bulk and surface electronic structure of the candidate nodal-line semimetal CaAgAs by angle resolved photoemission spectroscopy and density functional calculations. We observed a metallic, linear,…
We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
We investigate the electronic structures of noncentrosymmetric Weyl semimetals RAlSi (R: Ce and Nd) using soft x-ray angle-resolved photoemission spectroscopy. We find that the photoelectron intensity distribution observed in the…
Twisted bilayers offer a compelling and, at times, confounding platform for the engineering of new twistronic materials. Whereas standard studies almost exclusively focus on the explicit enigma that is presented by twist-angles, perhaps…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
The degree of electronic coupling between individual layers in few-layer van der Waals heterostructures offers a route to engineer their magnetic, electronic, and optical functionalities. Using state-of-the-art first-principles…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
The electron-electron interactions affect the low-energy excitations of an electronic system and induce deformations of the Fermi surface. These effects are especially important in anisotropic materials with strong correlations, such as…
A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the band structure using angle resolved…
In this work, we investigate the effect of the stacking sequence in MoS2 multilayer systems on their electron transport properties, through first-principles simulations of structural and electron transport properties. We show that…
When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…