Week 6: Real Results!
Aryan R -
Introduction
So for those of you who are not super acquainted with DFT and don’t have a lot of experience in materials science (which I presume is true based on probability, and hope is true on the account of having easier questions and comments to answer), this whole process might seem abstract to you and hard to visualize, which it definitely can be. Today’s blog should allay those reservations as you will be able to see what I have been working toward this entire time!
Graph Time!
The band structures show no visible band gaps-which are empty spaces where the “spaghetti” don’t cross each other at all-emulating metallic behavior. Although good thermoelectrics exhibit properties similar to metals, they have pronounced band gaps. Overall, this graph doesn’t seem to be as promising as I had hoped in indicating that this materials would be a good thermoelectric, as it suggests that it would be pretty average amongst most materials in thermal and electrical conductivity.
What’s Next?
Now, I need to produce the projected density of states (pdos) graphs in order to figure out which parts of the materials actually lead to the characteristics we are seeing. It will also shed more light onto the transport properties of each material. After that, I will undergo the process I have bene going through for the past 6 weeks to simulate Sm3Ru4Sn11Ge2, which should take less time now that everything is sorted out. I hope to see you all excited for next week! Thank you so much for reading!
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