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FIZIKA A 14 (2005) 3, 245 - 254
 
STRUCTURAL AND ELECTRONIC PROPERTIES OF bcc SELENIUM UNDER HIGH
PRESSURE
FOUAD EL HAJ HASSANa, MOUHAMED ZOAETER and ABBAS HIJAZI
aE-mail address: hassan.f@ul.edu.lb
Université libanaise, Faculté des sciences (I), Laboratoire de
physique de matériaux (LPM), Elhadath, Beirut, Lebanon
Received 25 August 2004; revised manuscript received 15 February
2005
Accepted 6 June 2005 Online 6 February 2006
Full-potential linearized augmented plane-wave method (FP-LAPW) within the density
functional theory is applied to study the structural and electronic properties of selenium
in the bcc phase at high pressures. We used local density approximation with and without
generalized gradient correction based on exchange-correlation energy optimization. We have
determined the full set of first-order elastic constants, which have not been established
earlier experimentally or theoretically. The elastic moduli show linear dependence on
pressure. The calculated energy allowed us to investigate several structural properties
such as lattice parameter, bulk modulus and its pressure derivative. Our calculated
lattice parameter is found to be in reasonable agreement with experimental result. The
electronic band structure and the density of states at various pressures are also
calculated to show that there is a possibility for these compounds to become metallic at
high pressures. Further, we have calculated the electronic specific heat coefficient,
which decreases with the increase of pressure.
PACS numbers: 62.20.Dc, 71.15.Mb, 71.15.-m, 71.15.Nc, 71.20.-b
UDC 539.3
Keywords: selenium, FP-LAPW, high pressure, bcc phase, elastic constant, band
structure, density of states
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