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RISElectronic properties of α -graphyne nanoribbons under the electric field effect
In this paper, we investigate the electronic structure of both armchair and zigzag α -graphyne nanor-
ibbons. We use a simple tight binding model to study the variation of the electronic band gap in
α -graphyne nanoribbon. The effects...
Effect of external strain on electronic structure of stanene
In this article we study the effect of applied strain on the electronic and mechanical properties of stanene, the Tin counterpart of graphene. Due to the relatively large intrinsic spin–orbit coupling we used the ...
Effect of external electric field on the electronic structureand and optical properties of stanene
Abstract In this paper, electronic structure and optical properties of two-dimensional stanene
are studied in the absence and also in the presence of external electric fields. Calculations
are based on density functional theory using...
Ab initio study of ion replacement in Spinach plastocyanin protein
bond orbital and atom in molecule analysis were used to determine the electronic structures of the four active sites. The total energy of copper (I) plastocyanin is lower than that of silver (I) plastocyanin. Copper (II) plastocyanin showed a lower...
First principle study of electronic structure and mechanical properties of Zr doped Al2Cu
Structural, stability and electronic properties of C15-AB (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study
for both compounds. The Miedema's "reverse stability" rule is also satisfied in these compounds as lower the enthalpy of formation for the host compound, the more stable the hydride. Analysis of microscopic properties (electronic structures) after...
Density functional studies of structural and electronic properties of potassium alanate as a candidate for hydrogen storage
Potassium Alanate has been one of the goal candidates for hydrogen storage during the past decades. In this report, the Density Functional Theory was initially applied to simulate the electronic and structural characteristics ...
Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases
We report nanoscale ab-initio calculations of the linear optical and electronic properties of LaCrO3 in nonmagnetic cubic and rhombohedral phases using the full potential linear augmented plane wave (FP-LAPW) method. In ...
Influence of La on electronic structure of a-Al2O3 high k-gate from first principles
Abstract
The theoretical effects of La on electronic structure of Al2O3 high k-gate have been studied by first principles. The electronic properties of pure -Al2O3 and La aluminates (Al2-xaxO3, x = 0.50) were studied by using the density...