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RISThe First Principle Studies Of Band Structure Calculations Of MgAl2O4 and 2H-SiC UsingPseudopotential Approaches
Functional Theory (DFT). We have calculated the
band structure and density of state (DOS). The result
shows that the electronic band structure and density of
state data for 2H-SiC and MgAl2O4 are comparable with their experimental...
First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain
In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the
framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT
within the Local...
First principles studies of band structure calculations of 6H-SiC and 4C-SiC using pseudopotential approches
We have studied the band structure properties of SiC in wurtzite and zincblende crystal structures. In
our calculations, we have adopted a pseudopotential approach based on the Density Functional Theory
(DFT). We have calculated...
A density functional theory investigation of the bromide oxidation mechanism by a vanadium bromoperoxidase model complex
Density functional theory has been used to study
the mechanism of bromide oxidation by the oxo-peroxo
complex K[VO(O2)Hheida] (heida = N-(2-hydroxyethyl)
iminodiacetic acid), which has the highest reported rate...
Combined Computational and Experimental Study on the Adsorption and Inhibition Effects of N2O2 Schiff Base on the Corrosion of API 5L Grade B Steel in 1 mol/L HCl
Yield analysis by poisson yield model based on the defect analysis with derivative method
Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study
[Fe3O(OOCH)6(H2O)3]OOCH،HCOOH, and [Cr3O(OOCH)6(H2O)3]OOCH.2.5HNO3 were synthesized and the molecular structure and vibrational assignments of their cations were investigated by means of density functional theory (DFT) calculations. The harmonic...
Hydrogen adsorption on the α-graphyne using ab initio calculations
In this study, we use the Siesta ab initio code based on Density Functional Theory (DFT) to determine the feasibility of hydrogen storage on the a-graphyne. We examined the effect of hydrogen
adsorption on the structural properties...
Effect of external strain on electronic structure of stanene
-potentials to consider the effect of spin–orbit in the density functional calculations. The spin–orbit interaction opens a 70 meV energy gap in the K point but by applying strain the energy gap in the band structure is closed. The density functional theory and simple...