First-principle calculations of electronic and dynamical properties of GeSn

UĞUR G., Soyalp F., Ugur Ş.

6th International Conference of the Balkan-Physical-Union, İstanbul, Turkey, 22 - 26 August 2006, vol.899, pp.666 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 899
  • Doi Number: 10.1063/1.2733407
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.666
  • Gazi University Affiliated: Yes

Abstract

The structural and electronic properties of GeSn in the rocksalt structure have been studied using density functional theory within the local density approximation. Results are given for lattice constant, bulk modulus and its pressure derivative. The calculated structural parameters for this model are given good agreement with previous ab-initio calculations and available experimental results. The electronic band structure is also presented for GeSn. Then, a linear-response approach to the density functional theory is used to calculate the phonon spectrum for GeSn.