First-Principles Studies of the Atomic, Elastic and Vibrational Properties of BaNbO3


Kilicarslan A., Bal E., Dinc M., 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: 10.1063/1.4944244
  • Basıldığı Şehir: İstanbul
  • Basıldığı Ülke: Türkiye

Özet

We have employed the ab initio pseudopotential method, within a generalized gradient approximation of the density functional theory, a linear response approach, to determine atomic, elastic and lattice dynamical properties of the BaNbO3. The obtained structural and elastic parameter are in good agreement with previous experimental and theoretical results. The analysis of B/G ratio indicates that BaNbO3 is a ductile material. The calculated lattice dynamical properties compared with phonon spectrum of the similar structures.