curie temperature
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Rachida NOURINE
Feb 26, 2021, 5:37:22 PM2/26/21
to Vampire Users
hi, dear users vampire package please help me how to calculate a curie temperature of Co2MnSi heusler alloy, exactly how to introduce the structure in input file of Vampire code.thanks
milton...@gmail.com
Mar 1, 2021, 11:17:22 AM3/1/21
to Vampire Users
Hello! You need to make a unit cell file. To learn how to create these files, I suggest you:
1. Check out the Vampire youtube channel.
2. Read the description in the manual.
3. Look at examples from previous workshops.
4. Search this forum.
You'll need the positions of the atoms in the unit cell, and you'll need the exchange energies between each pair of atoms, nearest neighbour and maybe next-nearest neighbour as well. The positions are pretty easy to find, but I don't know if there is any paper with the exchange energies and if there isn't then I guess you'd need someone to do ab initio simulations (DFT).
I still don't fully understand ucf files, but if you have some specific questions I'll try to answer.
1. Check out the Vampire youtube channel.
2. Read the description in the manual.
3. Look at examples from previous workshops.
4. Search this forum.
You'll need the positions of the atoms in the unit cell, and you'll need the exchange energies between each pair of atoms, nearest neighbour and maybe next-nearest neighbour as well. The positions are pretty easy to find, but I don't know if there is any paper with the exchange energies and if there isn't then I guess you'd need someone to do ab initio simulations (DFT).
I still don't fully understand ucf files, but if you have some specific questions I'll try to answer.
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