Related papers: Potassium-intercalated bulk HfS$_2$ and HfSe$_2$: …
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
Using the asymptotic iteration method (AIM) we investigate the variation in the 1s energy levels of hydrogen and helium-like static ions in fully degenerate electron gas. The semiclassical Thomas-Fermi (TF), Shukla-Eliasson (SE) and…
The electronic structure of LaOFeAs, a parent compound of iron-arsenic superconductors, is studied by angleresolved photoemission spectroscopy. By examining its dependence on photon energy, polarization, sodium dosing and the counting of…
The magnetotransport behaviour inside the nematic phase of bulk FeSe reveals unusual multiband effects that cannot be reconciled with a simple two-band approximation proposed by surface-sensitive spectroscopic probes. In order to understand…
Harnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photochemical reactions, especially for solar fuel generation.…
Research on black phosphorus (BP) has been experiencing a renaissance over the last few years, after the demonstration that few-layer BP exhibits high carrier mobility and a thickness-dependent band gap. For a long time, bulk BP is also…
In a recent paper by Husain et al. [PRX 9, 041062 (2019)], the two-particle electronic excitations in Bi2Sr2CaCu2O8+x have been studied by Electron Energy-Loss Spectroscopy in reflection (R-EELS) in the strange metal range between…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…
Two-dimensional (2D) materials provide unique opportunities to realize emergent phenomena by reducing dimensionality. Using scanning tunneling microscopy combined with first-principles calculations, we determine an intriguing case of a…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
Temperature evolution of the 2H-TaSe2 Fermi surface (FS) is studied by high-resolution angle-resolved photoemission spectroscopy (ARPES). High-accuracy determination of the FS geometry was possible after measuring electron momenta and…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
Intriguing properties of the misfit layered chalcogenide (LaS)$_{1.196}$VS$_2$ crystals were investigated by transport, optical measurements, angle-resolved photoemission (ARPES) and x-ray diffraction. Although no clear anomaly is found in…
We present our results of the effect of Fe intercalation on the structural, transport and magnetic properties of 1T-VSe2. Intercalation of iron, suppresses the 110K charge density wave (CDW) transition of the 1T-VSe2. For the higher…
We investigate ferroelectric polariation as well as the formation of long-range order and the carrier density distribution in type-II Weyl semimetal WTe$_{2}$ in $T_{d}$ phase. It is been found that the metallicity and ferroelectricity can…