First-Principle Investigation of Hypothetical NiF4 Crystal Structures

Temperature Tunability of Dielectric/ Liquid Crystal / Dielectric Photonic Crystal Structures

Recently, photonic crystals doped with liquid crystal (LC) material havegained much research interest. In this article new ternary one-dimensional photoniccrystal introduced and studied. The liquid crystal layer of 5CB and 5PCH is sandwichedby two dielectric layers. For the first time, we use four structures SiO2/UCF35/CaF2,SiO2/5CB/CaF2, NFK51/UCF35/NPSK53 and NFK51/5CB/NPSK53. The effect ofte...

A Theoretical Investigation for Electronics Structure of Mg(Bio2)2 Semiconductor Using First Principle Approach

The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

First-principles investigation of Zr-O compounds, their crystal structures, and mechanical properties

Investigation and Comparison of Light Propagation in Two Graded Photonic Crystal Structures

In this paper, we study two different Graded Index (GRIN) photonic crystal (PC) structures which are named as structure type I and type II. The PC structures are made of the square rod in an air background. To design a GRIN PC structure the lattice constant has been altered in the direction transverse to propagation. We investigated focusing effect             and waveguiding behavior of electr...

tructure and elasticity of hydrous ringwoodite : A first principle investigation

First principle calculations were performed to investigate structural, IR, and elastic properties of hydrous ringwoodite and their evolution with pressure up to 36 GPa. Hydrogen defects are introduced by creating Mgor Si-vacancies Mg1.875H0.25SiO4, Mg1.75H0.5SiO4 and Mg2Si0.875H0.5O4. Energy considerations imply that the Mg-vacancy coupled substitution will be the easiest to form, but, in the E...