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Zinc oxide mineral name: zincite has many industrialapplications such as in the production of adhesive tapes, automobiletires, ceramics, glass, varistors, etc. As a result ofits advantageous electronic properties, it is rapidly gainingthe credibility for applications in optoelectronic devices,such as UV light emitters, chemical and gas sensors, and spinfunctional devices.1–3 At ambient conditions, ZnO has thewurtzite-type B4 structure space group P63mc, in whichthe Zn or O atoms are tetrahedrally coordinated to four Oor Zn atoms. Upon compression above 9.0 GPa, a phasetransition to rocksalt-type B1 structure space groupFm3¯m, with an increase in coordination number from 4 to 6,was found in 1962.4 Many in situ high pressure techniques,such as energy dispersive x-ray diffraction,5–9 extendedx-ray-absorption fine structure EXAFS and x-rayabsorptionnear-edge structure XANES Ref. 9 at varioussynchrotron sources, 67Zn-Mössbauer spectroscopy,10 Ramanscattering,11,12 electrical resistance,13 optical absorptionedge,14 and photoluminescence15 measurements have beenapplied to characterize this phase transition in the last decade.Very recently, a least energy transition pathway for theB4–B1 transformation has been proposed from two independentfirst-principles investigations.16,17 On the other hand, thechange of the internal structural parameter u of the B4 phasewith high pressure has been obtained from structural refineme
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