Structural, electronic and optical properties of high pressure stable phases of ZnTe |
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Authors: | SK Gupta S Auluck |
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Institution: | a Applied Physics Department, Institute of Engineering and Technology, M. J. P. Rohilkhand University, Bareilly 243 006, India b Department of Physics, Indian Institute of Technology, Kanpur 208 016, India |
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Abstract: | We have performed full potential linear augmented plane wave calculations to investigate the pressure induced phase transition in ZnTe. Total energies of three phases (zinc-blende, cinnabar and Cmcm) are calculated using density functional theory formalism under generalized gradient approximation and Engel-Vosko generalized gradient approximation for the exchange correlation potential approximation. The pressure stability corresponding to zinc-blende, cinnabar and Cmcm phases of ZnTe are computed. We find that cinnabar phase could be formed as a metastable phase by releasing pressure from the high pressure Cmcm phase. The obtained structural, electronic and optical results are compared with previous calculations and available experimental data. Overall good agreement is found. |
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Keywords: | FPLAPW GGA Phase transition Electronic structure Optical properties |
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