J. Phys. IV France
Volume 124, Mai 2005
Page(s) 221 - 227

J. Phys. IV France 124 (2005) 221-227

DOI: 10.1051/jp4:2005124032

Theoretical analysis of the structural and electronic properties of bcc tellurium under high pressure

F. El Haj Hassan, M. Zoaeter and A. Hijazi

Université Libanaise, Faculté des Sciences (I), Laboratoire de Physique de Matériaux (LPM), EL-Hadath, Beyrouth, Liban,

Using the full potential linearized augmented plane wave (FP-LAPW) method we present the structural and electronic properties of tellurium in the bcc phase high pressures. Apart from the electronic band structure in the bcc phase, the density of states (DOS) and Fermi energies (E$_{\rm F}$) at various pressures are calculated. The equilibrium lattice constant, the phase transition pressure, the bulk modulus and its pressure derivative were found to be in good agreement with experimental. Further, we have also calculated the electronic specific heat coefficient, which decreases with the increase in pressure.

© EDP Sciences 2005