Hi All, I am an undergraduate college student who found the first-principles calculation quite interesting.
My graduation project is about calculating transport properties of ZnO nanowires with SIESTA. Now I am preparing for the oral defense for graduation. I think it is better to focus on why I chose this topic and what I found, and not to explain much calculation details, such as values of some of the parameters. My understanding of transport properties calculation is that 1. it is an alternative of experiment measurement, which costs lots of time to fabricate the samples while calculation does not; 2. in calculation environment is easier to control, like vacuum around the nanowires, therefore it's easier to test some factors; Yet I don't have an answer to the following question: - Since there have already been similar results from experiment measurement, how comes your simple calculation make any sense? Could any of you help me about this question? I appreciate it a lot. Best regards, -- Mr. Changning Niu Address: Mailbox 158, University of Science and Technology Beijing Postcode: 100083 Phone: 86-18901263077 Email: [email protected]
