First-principles calculation of the electronic and topological properties of crystalline and amorphous AlxGa1-xN
Por:
TamarizKaufmann, SP, Valladares, AA, Valladares, A, Valladares, RM
Publicada:
15 jul 2015
Resumen:
We have performed a series of calculations of the electronic and topological properties of aluminum and gallium nitride using density functional theory and molecular dynamics. First we calculated basic parameters of the primitive crystalline cells to benchmark our results. Next, we worked with crystalline supercells in order to calculate the bandgap bowing parameter of the AlxGa1-xN alloy, which resulted in a value of 0.784 eV. Finally we studied the amorphous alloy a-AlxGa1-xN with x = 0, 0.25, 0.5, 0.75, 1; we report radial distribution functions, density of states and bandgaps of the aforementioned systems. © 2015 Published by Elsevier B.V.
Filiaciones:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico
Univ Nacl Autonoma Mexico, Fac Ciencias, Mexico City 04510, DF, Mexico
|