F Inam et al 2007 J. Phys.: Condens. Matter 19 455206 doi:10.1088/0953-8984/19/45/455206
F Inam1, M T Shatnawi2, D Tafen3, S J L Billinge2, Ping Chen4 and D A Drabold1
Show affiliationsThe pair correlation function for GexSe1−x alloys near the intermediate phase (IP) is reported. First-principles MD models of these alloys show a 'self-organized' phase associated with the number of Ge bonds with twofold Se atoms. This probably represents the IP of Boolchand. The self-organization involves maintaining a nearly constant number of twofold Se atoms bonded to one Ge atom through a range of Ge concentration, roughly coinciding with the IP. This behavior is manifested in observables like the optical gap. Our work suggests that the IP is due to selective formation of these local structures.
61.43.Bn Structural modeling: serial-addition models, computer simulation
Issue 45 (14 November 2007)
Received 31 July 2007
Published 24 October 2007
F Inam et al 2007 J. Phys.: Condens. Matter 19 455206
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