Journal
PHYSICAL REVIEW B
Volume 81, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.172202
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Funding
- Delft Centre for Materials (DCMat)
- Foundation for Fundamental Research on Matter (FOM) of The Netherlands
- M2i [02EMM32]
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First-principles electronic structure calculations predict the existence of a crystalline compound in the Au-Ge system. The structure is found by matching the theoretically determined local atomic structure in the liquid state with that for experimentally known crystal structures in other alloys. Subsequently, the best matching crystalline structures were structurally optimized using first-principles methods. Surprisingly, although Au-Ge is known as a non-compound-forming system, a crystal structure was found to be more stable than the terminal phases by about 6 meV/atom at T=0 K. Possibly, this structure can be prepared by a suitably chosen substrate such as Pt5P2.
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