## Abstract In continuation of our recent combinatorial work on 810 X~2~YZ full Heusler alloys, a computational study of the same class of materials but with the inverse (XY)XZ crystal structure has been performed on the basis of first‐principles (GGA) total‐energy calculations using pseudopotentia
Surface structures of Heusler alloys: A first-principles study
✍ Scribed by Jiangling Pan; Jun Ni; Bingchu Yang
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 448 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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## Abstract A combinatorial scan of a total of 810 full Heusler alloys is performed on the basis of first‐principles (GGA) total‐energy calculations using pseudopotentials and plane waves to predict their lattice parameters and magnetic moments. About 60% of the investigated intermetallics turn out
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