Dear Br/Yujia I wonder about the procedure which you used to determine the work function. It would also be helpful if you can send you input file.
Best Regards Ahmed Huzayyin PhD Candidate ECE Department University of Toronto ________________________________ From: zjuyangyj <[email protected]> To: siesta-l <[email protected]> Sent: Fri, December 24, 2010 3:33:05 AM Subject: [SIESTA-L] Metal Fermi Levels Dear all, Recently I am calculating the work functions or fermi levels of different metals. However, my results seem to be incorrect. For example, I got the fermi level for Au as -3.68eV, which greatly differs from previous theoretically or experimentally reported values, which range from -4.8eV to -5.3eV. Also I got the fermi level for Pt as -3.99eV, also largely differing from correct values. I want to know what might be the possible reasons for incorrect fermi levels, and when calculating fermi levels, what are the important/relevant parameters? I am calculating very thin metal films (tens of atom layers), and I found the number of layers an important parameter. Also I want to know whether the fermi levels of bulk and thin film metal differs a lot. Thank you for your attention. BR/Yujia
