Related papers: Quasiparticle band structures of bulk and few-laye…
Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these…
We use temperature- and field-dependent resistivity measurements [Shubnikov--de Haas (SdH) quantum oscillations] and ultrahigh resolution, tunable, vacuum ultraviolet (VUV) laser-based angle-resolved photoemission spectroscopy (ARPES) to…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We present first-principles calculations on bulk CdSe and CdSe nanowires with diameters of up to 22 \AA. Density functional linear combination of atomic orbitals and plane wave calculations of the electronic and structural properties are…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
We investigate the three-dimensional electronic structure of the seminal charge-density-wave (CDW) material 2H-NbSe$_2$ by soft x-ray angle-resolved photoelectron spectroscopy and density-functional theory. Our results reveal the pronounced…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
We present improved band structure calculations of the Mg-IV-N$_2$ compounds in the quasiparticle self-consistent $GW$ approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the…
Currently, topological semimetals are being actively investigated from both theoretical and experimental perspectives due to their unique physical properties, including topologically protected states, large magnetoresistivity, and high…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
In nodal-line semimetals linearly dispersing states form Dirac loops in the reciprocal space, with high degree of electron-hole symmetry and almost-vanishing density of states near the Fermi level. The result is reduced electronic screening…
Quasiparticle interference has been used frequently for the purpose of unraveling the electronic states in the vicinity of the Fermi level as well as the nature of superconducting gap in the unconventional superconductors. Using the…
Van der Waals heterostructures (vdWH) provide an ideal playground for exploring light-matter interactions at the atomic scale. In particular, structures with a type-II band alignment can yield detailed insight into free carrier-to-photon…
Black phosphorus (BP) stands out among two-dimensional (2D) semiconductors because of its high mobility and thickness dependent direct band gap. However, the quasiparticle band structure of ultrathin BP has remained inaccessible to…
The density of electronic states for bulk metals Au and Pd, their surfaces in the form of polycrystalline surface layers of nanometer thickness is investigated. The calculations were performed using density functional theory with…
We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…