Dear colleagues,
Dear colleagues, how to perform calculations of optical properties to find the best agreement with experimental data. I'm interested in metallic alloys (conductors), i.e. simple solid solutions (FCC, BCC, HCP) and Frank-Kasper (TCP) phases. I have access to wien2k code and would like to use it for this task.
Hi
generally, you should check any theoretical results with absorption to know the best DFT methods
I personally use the FPLMTO method, implemented in the Lmtart code (MINDLAB), and I obtained results in very good agreement with those of the experimental work
WIEN2k uses full potential functional, so it can calculate most of the properties more accurately. You can go for it. I also use this code to calculate optical properties.
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