Journal ArticleDOI
Computational study of the structural phases of ZnO
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TLDR
In this article, the structural properties and pressure-induced solid-solid phase transitions of ZnO were investigated using first-principles calculations based on density functional theory, and the B4 phase was found to be the most preferred low-pressure candidate while the B2 phase was favorable at high pressures.Abstract:
We use first-principles calculations based on density functional theory to study the structural properties and pressure-induced solid-solid phase transitions of ZnO. Both the local-density and the generalized gradient approximations are employed together with the projector augmented wave potentials to mimic the electron-ion interaction. We consider the wurtzite (B4), rocksalt (B1), zinc blende (B3), CsCl (B2), NaTl (B32), WC (B${}_{h}$), BN (B${}_{k}$), NiAs (B8${}_{1}$), and AsTi (B${}_{i}$) modifications of ZnO. The calculated structural properties in the B4, B3, B1, and B2 phases are in excellent agreement with earlier ab initiopredictions, as is the transition pressure between them. We find that the B4 phase is the most preferred low-pressure candidate in ZnO while the B2 phase is favorable at high pressures. Apart from the previously reported $B4\ensuremath{\rightarrow}B1\ensuremath{\rightarrow}B2$ phase transition, our study reveals other possible paths for a transition from the B4 to the B2 phase.read more
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A first-principles investigation into the electronic characteristics of phase changes in ZnO at high pressures
TL;DR: In this paper , the effect of pressure on zinc oxide, ZnO, has been investigated and the results related to the crystal structure of the compound with phase (B4) Wurtzite agree well with previous theoretical and experimental findings.
Journal ArticleDOI
Structural transition, mechanical properties and electronic structure of the ZnO under high pressure via first-principles investigations
Journal ArticleDOI
Development of the new interatomic potentials for the wurtzite phase of ZnO
Journal ArticleDOI
Structural, thermodynamic, electronic, and optical properties of β-BeO phase ZnO under negative pressure: a first-principles study
Muhammad Adnan Kamboh,Lei Hao,Muhammad Farhan,Yanan Su,Lirui Wang,Qili Chen,Hai Wang,Jiying Zhang,Qingbo Wang +8 more
Journal ArticleDOI
First-principles study on the physical properties of a layered ZnO with hexagonal α-BN structure
Yan Su,Q.Y. Zhang,Jijun Zhao +2 more
TL;DR: In this article, a layered ZnO with α-BN structure has been studied using first-principles calculations based on density functional theory, and the physical properties of the layered material are calculated in terms of dielectric function, infrared reflectance, elastic coefficients, modulus, hardness, and heat capacity.