The density functional theory is utilized to investigate elastic and plastic properties of
zirconium disulfide (ZrS 2) nanosheet subjected to a uniform external electric field up to 4 V …

First principles Density Functional Theory (DFT) hybrid functional PBESOL0 calculations of
the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as …

The thermoelectric performances of 1 T-ZrX 2 (X= S and Se) single layers were investigated
using a combination of density functional calculations and semi-classical Boltzmann …

Hybrid density functional theory calculations are performed for the first time on the phonon
dispersion and thermodynamic properties of WS2‐based single‐wall nanotubes. Symmetry …

Hybrid density functional theory investigations are conducted to compare the structural
properties, stability, vibrational frequencies, and thermodynamic functions of MoS 2 and WS …

Comparative hybrid density functional calculations on the structure, stability, and phonon
frequencies of monolayers and single‐walled nanotubes are performed for Zr (Hf) S2 …

The analytical relation between k-points in the primitive-cell Brillouin zone and reduced
supercell Brillouin zone is reported for supercell-zone-folding transformation. Examples are …

Hybrid density functional theory calculations were performed for the first time on structure,
stability, phonon frequencies, and thermodynamic functions of hafnia‐based single‐wall …

A zone‐folding approach is applied to estimate the thermodynamic properties of V2O5‐
based nanotubes. The results obtained are compared with those from the direct calculations …

In the present work, we study the optical properties of semiconductors near the fundamental
absorption taking into account disorder induced tail states. In particular, we pay special …