Related papers: Native Point Defects in Mono-- and Bi--layer Phosp…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Lattice defects and interfacial absorbates represent two extrinsic but ubiquitous factors that exert profound impacts on the luminescent properties of semiconductors. However, their impacts are normally tangled and remain to be separately…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
This study investigates the structural evolution of even-even tungsten isotopes ($^{154\text{--}264}$W) using covariant density functional theory (CDFT) with four relativistic functionals: DD-ME1, DD-ME2, DD-PC1, and DD-PCX. Key nuclear…
We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m-HfO$_2$) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic…
The attraction between electrons and holes in semiconductors forms excitons, which largely determine the optical properties of the hosting material, and hence the device performance, especially for low-dimensional systems. Mono- and…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Atomically-thin films of phosphorene (also known as black phosphorus) are a low dimensional optical material with direct exciton emission, whose wavelength is tunable by controlling the number of layers. In addition to this excitonic…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…
We consider perturbation defects obtained by perturbing a 2D conformal field theory (CFT) by a relevant operator on a half-plane. If the perturbed bulk theory flows to an infrared fixed point described by another CFT, the defect flows to a…
Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all phosphorene nanotubes exhibit an intricate direct-to-indirect…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…