Structural, Elastic and Vibrational Properties of ScGa3


Bal E., Dinc M., Kilicarslan A., Salmankurt B. , Duman S.

9th International Physics Conference of the Balkan-Physical-Union (BPU), İstanbul, Türkiye, 24 - 27 Ağustos 2015, cilt.1722 identifier identifier

  • Cilt numarası: 1722
  • Doi Numarası: 10.1063/1.4944256
  • Basıldığı Şehir: İstanbul
  • Basıldığı Ülke: Türkiye

Özet

We have presented theoretical investigations of the atomic, elastic and lattice dynamical properties of ScGa3 using an ab-initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The calculated atomic parameters and elastic constants are in agreement with previous ab initio calculations and experimental measurements. The material shows ductile behavior. Full phonon dispersions for this material are reported.