Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures

Karzel, Helmut; Potzel, W.; Köfferlein, M.; Schiessl, W.; Steiner, Markus J.; Hiller, Uli; Kalvius, G. M.; Mitchell, Dale W.; Das, T. P.; Blaha, Peter; Schwarz, K.; Pasternak, M.

doi:10.1103/physrevb.53.11425

Cited by 543 publications

(293 citation statements)

References 47 publications

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“…Consequently, the RS structure has a six-fold coordination and belongs to the Fm 3m space group. The transformation pressure observed here is consistent with experimental measurements in the range of 8.7-9.1 GPa (Desgreniers, 1998;Karzel et al, 1996). These values are higher than the phase equilibrium stress predicted by first-principles calculations (6.6-8.5 GPa) (Jaffe and Hess, 1993;Jaffe et al, 2000;Limpijumnong and Jungthawan, 2004).…”

Section: Uniaxial Tension Along the ½01 10 Orientationsupporting

confidence: 90%

Effect of load triaxiality on polymorphic transitions in zinc oxide

Kulkarni

Sarasamak

Wang

et al. 2008

Mechanics Research Communications

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Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (HX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in ½0 1 1 0 -and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ ! HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in ½01 10 nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure-load triaxiality map is developed to summarize the new understanding.

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Section: Uniaxial Tension Along the ½01 10 Orientationsupporting

confidence: 90%

Effect of load triaxiality on polymorphic transitions in zinc oxide

Kulkarni

Sarasamak

Wang

et al. 2008

Mechanics Research Communications

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“…9b) we considered that the crystals have an average particle size 10 μm at 0 GPa, but will become smaller due to compression. Taking into account the corresponding bulk moduli B ZnO ¼ 183(7) GPa [45] and B SiO2 ¼ 38.7 GPa [31] the average particle sizes at 10 GPa are r ZnO ¼ 9.95 μm and r SiO 2 ¼ 9.90 μm. For quartz, the calculation gives a slope of À0.4% GPa À1 in good agreement with the experimental values of À0.3% GPa…”

Section: Discussionmentioning

confidence: 99%

Second harmonic generation measurements at high pressures on powder samples

Bayarjargal

Winkler

2014

Zeitschrift Für Kristallographie – Crystalline Materials

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This article reviews the most recent results concerning second harmonic generation (SHG) experiments of non-phase matchable and phase matchable powder samples at high pressures and explains the pressure dependence of the intensity of the SHG signal by correlating it to the ratio between the average coherence length and the average particle size. The examples discussed here include pressure-induced structural changes in quartz, ZnO, ice VII and KIO 3 . It is shown that the second harmonic generation technique is a unique tool for the detection of pressure-induced structural phase transitions. It is laboratory based and allows fast measurements. It is complementary to X-ray diffraction and provides additional information about the presence of an inversion center for unknown or controversially discussed structures at high pressure.

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“…Long holding interval, over pressure or catalysis may lead to well crystallization of the B1 phase under high pressure condition. The assumption can explain the different results of room temperature experiments between Olsen (1995)7 andKarzel et al (1996)8; ZnO was compressed up to 3OGPa and B1 phase was quenchable in Gerward & Olsen (1995),7 on the other hand Karzel et al (1996)8) compressed to only 1OGPa and it was unquenchable. In the case of Bates et al (1962),1 the B1 phase was quenchable under relatively high pressure condition.…”

Section: Introductionmentioning

confidence: 96%

“…We discuss the quenchability of the B1 phase in this section, because quenchability of a high pressure phase is a very important problem for high pressure research, particularly in the field of material science. There has been complicated situation in the previous studies about the high pressure behavior of ZnO: Bates et al (1962),1 Liu (1977, 13 Gerward &Olsen (1995)7 andRecio et al (1998)10 reported that the B1 phase was quenchable, on the other hand Jamieson (1970), 3 Ito &Matsui (1974)12 andKarzel et al (1996)8) claimed that the B1 phase was unquenchable. In the beginning of investigations, the high pressure phase with the B1 type structure was considered to be quenchable with the existence impurities for example NH4Cl.1~'3~ However, the hypothesis could not explain Gerward & Olsen (1995),7 in which starting material was expected to be free from impurities.…”

Section: Introductionmentioning

confidence: 99%

Phase transition of ZnO under high pressure and temperature

Kusaba

Syono

Kikegawa

1999

Proceedings of the Japan Academy. Ser. B: Physical and Biologic

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Abstract:Pressure induced B4 (wurtzite) -B1(rocksalt) transition of Zn0 was investigated by energy dispersive X-ray diffraction method up to 12GPa and 1000°C. The phase boundary between the B4 and B1 phases can be described by a straight line with P/GPa = 6.1-0.0012*T/°C. Under non-hydrostatic condition, the phase transition at 27°C is reversible with a large hysteresis about ± 4.OGPa, and the high pressure phase with the B1 structure is unquenchable at ambient condition. On the other hand, the B1 type high pressure phase is quenchable under hydrostatic condition. The unit cell parameter of the B1 phase at 0 O.1MPa and 27°C is determined to be a = 4.2783(3)A. Bulk moduli of the B4 and B1 phases at 27°C are determined to be 128.4±0.9GPa and 197±3GPa, respectively. Furthermore, an anisotropic compression behavior of the B4 type Zn0 is observed, in which the c axis of the B4 type structure is slightly more compressible than that of the a axis.

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Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures

Cited by 543 publications

References 47 publications

Effect of load triaxiality on polymorphic transitions in zinc oxide

Effect of load triaxiality on polymorphic transitions in zinc oxide

Second harmonic generation measurements at high pressures on powder samples

Phase transition of ZnO under high pressure and temperature

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