Related papers: DFT modelling of stacking faults in hexagonal and …
Density functional theory simulations were used to obtain physical properties of GaN/AlN system. Combination of these two compounds into multiquantum well (MQW) structure will induce strong electrostatic effect leading to emergence of high…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…
The inelastic x-ray scattering spectrum for phonons of $\Delta_{1}$-symmetry including the CuO bond-stretching phonon dispersion is analyzed by a Lorentz fit in HgBa$_{2}$CuO$_{4}$ and Bi$_{2}$Sr$_{2}$CuO$_{6}$, respectively, using recently…
We perform a first principles investigation of Si/ZnS interface properties for the [111], [100], and [110] directions, including single-substitution polar-compensated interfaces. The asymmetry of general interface directions poses known…
Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through doping or intercalation. In this study, we investigated the…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…
Charge density wave (CDW) orders in YNiC2 are studied by means of combined experimental and computational techniques. On the experimental side, single crystals grown by the floating-zone method were examined by means of X-ray diffraction,…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Motivated by recent success of local electron tunneling into heavy fermion materials, we study the local electronic structure around a single Kondo hole in an Anderson lattice model and the Fano interference pattern relevant to STM…
We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding…
The optical emission of non-polar GaN/AlN quantum dots has been investigated. The presence of stacking faults inside these quantum dots is evidenced in the dependence of the photoluminescence with temperature and excitation power. A…
Graphene antidot lattices have recently been proposed as a new breed of graphene-based superlattice structures. We study electronic properties of triangular antidot lattices, with emphasis on the occurrence of dispersionless (flat) bands…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
We present a study of the polarization properties of emission lines from single InGaN/GaN quantum dots (QDs). The QDs, formed by spinodal decomposition within ultra-thin InGaN quantum wells, are investigated using single-QD…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…