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RISThe effect of magnetic impurity on the electronical and optical properties of corundum
approximation (GGA). Obtained results show that α-Al2O3 has an
energy gap of 6.3 eV and the substitution of manganese decreases the energy gap so that spin splitting
effect is observed. Calculated optical results show that with adding this impurity...
Density Functional Theory of Nitrogen-doped endohedral Fullerenes
The electronic properties of C60 and encapsulated N @C60 have been
studied within the density functional theory (DFT) and using SIESTA
code. The calculations were performed using pseudopotential and
...
First-Principles Study of Electronic and Structural Properties and Examining the Effect of Pressure on Energy Gap in InN Phases
The electronic and structural properties of both zinc-blende and wurtzite phases of InN were nvestigated by using full potential linearized augmented plane wave method within density functional theory. For the exchange ...
First Principle Studies of Electronic Properties of Nitrogen-doped Endohedral Fullerene
The electronic properties of C60 and encapsulated N@C60 has been studied within the Density
Functional Theory (DFT) and using SIESTA code. The calculation were performed using pseudopotential and
Generalized ...
The study of the effect of increasing adsorbed hydrog s atomic percentage on electronic properties of boron-nitride nanotube
The bindingenergyofchemicallyadsorbedhydrogenatomsonboronnitridenanotube(3,3)wasstudied
within densityfunctionaltheory(DFT).Resultsshowthatelectronicpropertiesofboronnitridenanotube
are stronglyaffectedbyth ...
The effect of excss titaniun and crystal symmetry on electronic properties of Pb(Zr1-x Tix)O3
Density functional theory; Electron density of states; Band structure of crystalline solids; Piezoelectrics; Ferroelectrics