Dear users and developers,
I’m using mp method to calculate the thermal conductivity of SnSe.
I use Born-Mayer potential, the parameter of elements is from here (Born-Mayer-Type Interatomic Potential for Neutral Ground-State Atoms with Z = 2 to Z = 105*)
The result I got was far away from the result of paper, the result I got is 1.2289, but the paper represented is about 0.7(W/m/K), here is the paper (http://www.nature.com/nature/journal/v508/n7496/full/nature13184.html)
Here is my log file:(I delete the data except for the last 20)
There are a lot of possible reasons why you did not get a good match. Looking at this at a high level, I would characterize most of them as follows:
- Your model for SnSe is different.
- Your thermodynamic state is different
- Your thermal conductivity calculation is different
If you can eliminate 1 and 2 from consideration, you can then focus your energy on 3. I use the word different, rather than wrong, because there is no guarantee that the authors of the paper you cite have not made errors in one of these categories.
A good way to learn how to use the M-P method is to first verify that you can get the same answer as a previous published result, where the authors provide enough detail for you to see exactly what they did. Sometimes, because of space limitations and the broad audience, Nature papers do not provide enough detail.
Aidan