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Structural, e lectronic , and Fermi surface evolution in zinc oxide under high pressure

M. ZEMZEMI1,* , S. ALAYA1,2

Affiliation

  1. Laboratoire de Physique des Matériaux et des Nanomatériaux Appliquée à l’Environnement, Université de Gabès, Faculté des Sciences de Gabès, Ci té Erriadh Manara Zrig, Gabès, 6072, Tunisia
  2. King Faisal University, College of Science, Physics Department 31982 Hofuf, Saudi Arabia

Abstract

The first principles calculations by using the plane wave pseudopotential method in the scheme of D ensity F unctional T heory were performed for polymo Keywords: rphs of ZnO: wurtzite and rocksalt structures. The present paper aims at understanding the reconstructive phase from the four coordinate wurtzite to the six coordinate rocksalt crystalline structures. The relation b etween mechanism phase transition and electronic properties has been revised. A new level of understanding to this mechanism of phase transition is presented. The evolution of the Fermi surface under pressure is evaluated and discussed..

Keywords

Density Functional Theory (DFT), Transparent Conducti ng Ox ide (TCO), Electronic structure, Phase transition, Fermi Surface.

Submitted at: Jan. 24, 2013
Accepted at: March 13, 2014

Citation

M. ZEMZEMI, S. ALAYA, Structural, e lectronic , and Fermi surface evolution in zinc oxide under high pressure, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 3-4, pp. 471-475 (2014)