A Qteish et al 1998 J. Phys.: Condens. Matter 10 5069 doi:10.1088/0953-8984/10/23/011
The instability of the cinnabar phase of ZnS under high pressure
A Qteish
, M Abu-Jafar
and A Nazzal§
We present the results of a theoretical study of the structural phase transformations of ZnS under high pressure, using first-principles pseudopotential and full-potential linear muffin-tin orbital methods, in which the semicore Zn d electrons are treated as valence states. The zinc-blende, NaCl and cinnabar forms of ZnS have been considered. The structural properties and the band structures of these systems have also been studied. In the case of the FP-LMTO approach, an optimal choice of the empty spheres, atomic radii and filling percentage is introduced, which gives results in excellent agreement with those of the present pseudopotential method. It has been found that cinnabar phase is not a stable phase in ZnS under high pressure. The cinnabar phase is predicted to be a semiconductor with a direct band gap of about 3.6 eV.
- PACS
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64.70.K- Solid–solid transitions
62.50.-p High-pressure effects in solids and liquids
73.20.At Surface states, band structure, electron density of states
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 23 (15 June 1998)
Received 15 October 1997, in final form 19 March 1998
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The instability of the cinnabar phase of ZnS under high pressure
A Qteish et al 1998 J. Phys.: Condens. Matter 10 5069
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