Ground state structures in the polonium based II-VI compounds |
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Authors: | A Boukra M Ferhat |
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Institution: | a Département d’électronique, Université Ibn Badis, BP. 227 route Belahcel, Mostaganem, Algeria b L.M.L., Polytech’Lille, Université des Sciences et de la Technologie de Lille, Cité Scientifique, Avenue Paul Langevin, 59655 Villeneuve D’asq Cedex, France c Département de Physique, Université des Sciences et de la Technologie d’Oran, Oran, USTO, Algeria |
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Abstract: | We have performed ab-initio self-consistent calculations using the full-potential linear augmented plane-wave method to investigate the structural and the electronic properties of the less known II-VI compounds: ZnPo, CdPo, and HgPo. Total energy calculations of the cubic zinc-blende, wurtzite, rocksalt, cesuim chloride, orthorhombic Cmcm, and tetragonal PbO phases are investigated. Ground state parameters are computed, and compared with available theoretical and experimental works. The zinc-blende structure is found to be the ground state phase of ZnPo and CdPo, while HgPo prefers the tetragonal PbO structure. The calculated band structure of II-Po shows features that differ considerably from those of typical II-VI semiconductors. In particular we found an inverted band gap, reflecting a semi-metallic character for these compounds. |
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Keywords: | 71 55 Eq 74 62 Fj 63 20 Dj |
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