Structural parameters and transition pressures of ZnO: ab‐initio calculations

Abstract

PACS 71.15. Mb, 71.20.Nr The structural parameters of ZnO in three phases, namely wurtzite, zincblende and rocksalt as well as transition pressures from wurtzite and zincblende to rocksalt structures are presented. Besides, the elastic constants in the three considered phases are reported. The calculations are performed using an ab-initio pseudopotential study within the framework of the density-functional theory (DFT) with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Detailed comparisons are made with published experimental and theoretical results and show generally good agreement. Moreover, in most cases the present results are improved with respect to experiment when compared with previous calculations.

Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations

“…[15], while the theoretical studies have reported a range of values varying from 3.6 to 14.5 GPa in Refs. [15,17,[20][21][22].…”

“…Maouche et al [20] performed the first-principle calculations to investigate the structural properties and transition pressures between the phases of B4, B3, B2, and B1. Saib and Bouarissa [22] also employed ab initio methods to study the structural parameters and elastic constants of ZnO in three phases: B4, B3, and B1 as well as transition pressures from B4 and B3 to B1 structures. Sans et al [23] focused on the pressure dependence of the optical absorption edge of ZnO in wurtzite and rocksalt phases up to 14 GPa.…”

“…Therefore, a large number of ab initio studies on the structural, mechanical and electronic properties of ZnO have been carried out [11,20,[22][23][24][25][26][27][28][29][30][31]. For examples, Amrani et al [11] studied the structural and electronic properties of ZnO in the phases of B4, B3, B2 and B1 by using first-principle calculations based on DFT within the local density approximation (LDA).…”

Structural and electronic properties of ZnO under high pressure

“…The elastic and structural properties of ZnO were investigated by full-potential linear muffin-tin orbital (FP-LAPW) method [10]. Recently, the structural parameters of ZnO in three phases (B4, B1, B3) as well as transition pressures from B4 to B1 and B3 were presented by using first-principles pseudopotential study within the framework of the density-functional theory (DFT) with both the local density approximation (LDA) and the generalized gradient approximation (GGA) [11]. These calculations were mostly limited to the same pressure range as the experiments, and did not consider any possible phases of ZnO except B1, B3 and B4.…”

“…Tel. : +86 635 8231218. theoretical studies in recent years [9][10][11][12][13][14]. Previous high-pressure structural calculations were mostly focused on the phase transformation from B4 to B1.…”