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

被引：8

作者：

Kurkcu, Cihan ^{[1
,3
]}

Merdan, Ziya ^{[2
,3
]}

Yamcicier, Cagatay ^{[2
,3
]}

机构：

[1] Ahi Evran Univ, Dept Elect & Automat, TR-40100 Kirsehir, Turkey

[2] Gazi Univ, Fac Sci, TR-06500 Ankara, Turkey

[3] Gazi Univ, Inst Sci, TR-06500 Ankara, Turkey

来源：

INDIAN JOURNAL OF PHYSICS | 2019年 / 93卷 / 08期

关键词：

Phase transitions; Electronic structure calculations; Pressure; Bulk crystals; ROCK-SALT PHASE; STRUCTURAL-PROPERTIES; BRILLOUIN-SCATTERING; ZNO; COMPRESSIBILITY; PARAMETERS; DYNAMICS; FILM;

D O I：

10.1007/s12648-018-01365-8

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：979 / 989

页数：11

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