Related papers: Valence band electronic structure of Nb2Pd1.2Se5 a…
X-ray photoelectron spectroscopy (XPS) is a versatile tool for identifying the chemical and electronic state of an element. However, the presence of various initial- and final-state effects makes the interpretation of XPS spectra tricky and…
Manganese-doped tin telluride, Sn(1-x)Mn(x)Te, initially investigated as diluted magnetic semiconductor, has recently attracted considerable attention as a prospective thermoelectric material. The introduction of Mn was found to modify the…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
Angle resolved photoemission (ARPES) data from the electron doped cuprate superconductor Sm$_{1.86}$Ce$_{0.14}$CuO$_4$ shows a much stronger pseudo-gap or "hot-spot" effect than that observed in other optimally doped $n$-type cuprates.…
A first-principles study of the electronic and superconducting properties of the Ni$_2$VAl Heusler compound is presented. The electron-phonon coupling constant of $\lambda_{ep}$ = 0.68 is obtained, which leads to a superconducting…
Quantum Dots are very attractive nanostructures from an application point of view due to their unique optical properties. Optical properties and Valence Band states character was numerically investigated from the effect of nanostructure…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
The newly discovered kagome superconductors represent a promising platform for investigating the interplay between band topology, electronic order, and lattice geometry. Despite extensive research efforts on this system, the nature of the…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…
BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
The electronic structure of BaFe2As2 doped with Co, Ni, and Cu has been studied by a variety of experimental and theoretical methods, but a clear picture of the dopant 3d states has not yet emerged. Herein we provide experimental evidence…
Two-dimensional (2D) WS2 films were deposited on SiO2 wafers, and the related interfacial properties were investigated by high-resolution x-ray photoelectron spectroscopy (XPS) and first-principles calculations. Using the direct (indirect)…
We have used angle resolved photoemission spectroscopy to investigate the band structure of ReS$_2$, a transition-metal dichalcogenide semiconductor with a distorted 1T crystal structure. We find a large number of narrow valence bands,…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…