Existence of a stable compound in the Au-Ge alloy system

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TAŞCI E., SLUİTER M., PASTUREL A., JAKSE N.

PHYSICAL REVIEW B, cilt.81, sa.17, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 81 Sayı: 17
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1103/physrevb.81.172202
  • Dergi Adı: PHYSICAL REVIEW B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Hacettepe Üniversitesi Adresli: Hayır

Özet

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.