To calculate Work Function of a Crystal (Mg2Ca), using the following instruction (the url), I obtained local potential (attached pic). How can I obtain the value of work function of this crystal?
(http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/html/tskcastepsetworkfunction.htm)
If there is another way, i will appreciate if you let me know it.
Many thanks,
Are you sure your calculated local protential is correct? Because the potential at atomic site should be minus value but positive ualue in the vacuum. As I know, the castep version should above 4.4 that can do the work function calculation. After geometric optermization of the slab, chose analyse=> potential and press import. Then a file named * potential profile.xcd file will appear. The work function will be given in this file.
Thank you so much for the answer.
I am beginner in this software and even first principle calculation. I am not exactly sure if this potential distribution is correct or not. I will recheck it.
However my Materials Studio is Version 3.2. Do you believe that I can not calculate it using this version? It seems that work function is just defined by the energy difference of vacuum and fermi level. can not work function be manually calculated by potential difference or other parameters?
Of course, it can do the work function calculation but not get the value directly. I know someone wrote a programme to calculate the work function from the Locpot file for vasp but do not know if there any script for castep. Maybe searching from google or write one by yourself.
Mr Wei Lu,
I really appreciate for your comment,
It was really helpful, I found the work function curve by V6.0.
Dear Mr Wei Lu ,
Thank you so much for the comments that were really helpful for me.
I increased the vacuum thickness two times and I got the following result. The flat line appeared and work function value increased here.
I also really appreciate if you let me know whether the following instruction is correct in calculating the work function (and DOS) or not.
1- Building the crystal.
2- Optimizing the crystal: in CASTEP Calculation, selecting the Geometry Optimization Task, with Ultra Fine Quality, and GGA-PBE Functional. Using the More button, Optimize Cell was checked. Then Run.
After Running Completed:
3- Using the Cleave surface, the bulk structure and the calculating plane was prepared.
4- Using the Vacuum Slab, the vacuum space above the related surface was designed.
5- Using the CASTEP Calculation window, selecting the geometry task, the quality was decreased to fine (For relaxation). Optimized cell was deselected, and the band structure and density of states was selected in the Property tab.
6-The run button was chosen.
Kindest regards,
Please help me out to calculate work function for slab in castep?
First of all i am not used CASTEP. i am completely new in that. Please
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