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, vol.93, no.8, pp.979-989, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 93 Issue: 8
  • Publication Date: 2019
  • Doi Number: 10.1007/s12648-018-01365-8
  • Journal Name: INDIAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.979-989
  • Keywords: Phase transitions, Electronic structure calculations, Pressure, Bulk crystals, ROCK-SALT PHASE, STRUCTURAL-PROPERTIES, BRILLOUIN-SCATTERING, ZNO, COMPRESSIBILITY, PARAMETERS, DYNAMICS, FILM
  • Gazi University Affiliated: Yes

Abstract

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.