I aim to study stable surfaces that can retain spin polarization in Heusler alloys. Although, a lot of papers rely on this technique, there is no technical detail as to how such calculations are undertaken using different DFT codes.
Riaz A. Khan
Check out:
- Physical Review, 2004, B 70(2); DOI: 10.1103/PhysRevB.70.024103
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Eesha Andharia
Hi. Thank you for your replies. But I want a more focused answer on creating surfaces of the bulk materials and checking their stability.
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Alexander Hofmann
Hi Eesha, check here, please:
Article Hydrogen adsorption on the tetragonal ZrO2(101) surface: a t...
We compared also how to calculate surface energies with different methods.
Hth, Alex
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