Applied Physics A

, 125:786 | Cite as

First-principle calculation of the pressure-induced variation in the formation energy of iron defect in Si1−xGex alloy

  • Mohammed A. H. KhalafallaEmail author
  • Al-Waleed A. Adlan


We report on the systematic first-principle calculations of the formation volumes of a single Fe (neutral iron) in Si1−xGex at various Ge compositions (x = 4.7–20.3%). The formation volume was defined as the derivative of the Fe formation energy with respect to the pressure within 0–0.8 GPa. Interestingly, the formation volume was found to be equivalent to the difference between the volumes of the relaxed bulk and defective structures. The formation volume versus ‘x’ exhibited a nonlinear pattern with regions of Fe-induced volume contraction (within x < 50%, i.e., Si-rich region) and expansion (x > 50%, i.e., Ge-rich region). These results explain the reported observation that Fe prefers Si-rich environment and that Ge does not favor to be a nearest neighbor to Fe.



The authors would like to thank the Africa City of Technology (Sudan) for access to their high performance computing facilities to compute some of our structures.


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Physics, College of ScienceTaibah University (Yanbu Branch)YanbuKingdom of Saudi Arabia
  2. 2.Department of Physics, College of ScienceKing Faisal UniversityAldamamKingdom of Saudi Arabia
  3. 3.Africa City of TechnologyKhartoumSudan

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