Hi all, I have calculated the imaginary part of dielectric function of ionic nanowires such as CdSe, GaN, AlN and ... also for their passivated ones using GGA and LDA. In saturated wires, the peaks related to the surface charge have decreased but in some of them (depending on the diameter of the wire) the bulk peaks have grown more than those of the bare wires.
My question is that: Is saturating the wire always should result in shorter bulk peaks, or we can expect the rise of the bulk peaks in the structure. What does it depend on? I am sorry if this question's not directly related to siesta, but the answer is so important for me. Regards, Florin
