Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure


KÜRKÇÜ C., MERDAN Z. , Yamcicier C.

INDIAN JOURNAL OF PHYSICS, cilt.93, sa.8, ss.979-989, 2019 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 93 Konu: 8
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1007/s12648-018-01365-8
  • Dergi Adı: INDIAN JOURNAL OF PHYSICS
  • Sayfa Sayıları: ss.979-989

Özet

In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions in ZnO were investigated using Siesta method. A first-order transition from the hexagonal wurtzite (B4) structure with space group P63mc to the cubic NaCl (B1) structure with space group Fm3m was successfully observed. A transition was also observed from Fm3m to another cubic CsCl (B2) structure with space group Pm 3m for ZnO. These phase transitions which occur around 9 and 119.5GPa were also analyzed from the total energy and enthalpy calculations. In addition, electronic, elastic and vibrational properties of ZnO were analyzed based on the high pressure.