An effective-field theory is proposed to study magnetic properties of a nanoribbon. The
model consists of a core spin-3/2 and shell spin-2 with a ferrimagnetic exchange coupling …

Abstract To use the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method in
density functional theory (DFT), we have calculated the electronic structure and linear optical …

Anisotropic heat transfer is crucial for advanced thermal management in nanoelectronics,
optoelectronics, thermoelectrics, etc. Traditional approaches modifying thermal conductivity …

The present work is based on the computational study of MoS 2 monolayer and effect of
tensile strain on its atomic level structure. The bandgap for MoS 2 monolayer, defected MoS …

The density functional theory computations were performed in order to investigate the impact
of Cd-decoration upon the capability of an AlN nanotube (AlN-NT) in in detecting …

Using the density functional theory (DFT), we study the electronic structure and linear optical
properties of pyrite and monolayer structure of FeSe 2. Calculated results show that pyrite …

This paper employs the Heyd-Scuseria-Ernzerhof (HSE) function to research electronic
structures of monolayer In x Al 1-x N with different compositions (x= 0, 0.25, 0.5, 0.75, 1) …

Using first-principles approach, we theoretically study the effect of anion/cation vacancies on
structural and electro-magnetic properties of zigzag AlN nanoribbons (ZAlNNRs) …

The ideal tensile strengths of Cr along [001],[110] and [111] directions were calculated
based on the first-principles method. The results show that the ideal tensile strengths are …

Based on the plane wave ultra soft pseudopotential method of density functional theory, the
geometric structure, energy band structure, electronic density of states and optical properties …