Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)

Ozisik H., Colakoglu K., Ozisik H. B., Deligoz E.

COMPUTATIONAL MATERIALS SCIENCE, cilt.50, sa.2, ss.349-355, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 50 Sayı: 2
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.commatsci.2010.08.026
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.349-355
  • Anahtar Kelimeler: Germanium diiodide, Mechanical properties, Lattice dynamical properties, Ab-initio calculations, TOTAL-ENERGY CALCULATIONS, WAVE, CDCL2
  • Gazi Üniversitesi Adresli: Evet

Özet

To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional theory. Some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, shear modulus, Young's modulus, and Poisson's ratio are calculated. The phonon dispersion curves, electronic band-structures, and total and partial density of states have also been calculated for ground state C6 phase of GeI2. Our results show that this structure has got 1.72 eV direct band gap. Our secondary results on the temperature-dependent behavior of thermodynamical properties such as entropy, heat capacity, internal energy, and free energy are also presented for the same compounds. The obtained results are in good agreement with the available experimental and other theoretical data. (C) 2010 Elsevier B.V. All rights reserved.