First-principles study of the atomic structure of glassy Ga10Ge15Te75

Z. Chaker (1) , G. Ori (1) , M. Boero (1) , C. Massobrio (1) , E. Furet (2) , A. Bouzid (3)

1 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg
2 ISCR - Institut des Sciences Chimiques de Rennes
3 EPFL - Ecole Polytechnique Fédérale de Lausanne

First-principles molecular dynamics have been employed to highlight the structural properties of glassyGa10Ge15Te75(GGT), a promising disordered system for infrared applications. Our approach relies entirelyon the predictive power of density functional theory, in combination with a careful choice of the exchange-correlation functional and the account of van der Waals interactions. Glassy GGT can be viewed as apredominantly tetrahedral network, both with respect to Ge and Ga atoms. Te atoms are mostly twofoldcoordinated to all combinations of pairs of Ge, Ga or Te atoms. We find little evidence of intermediate rangeorder in the partial structure factors.

Domains: Chemical Sciences; Material chemistry

Z. Chaker, G. Ori, M. Boero, C. Massobrio, E. Furet, et al.. First-principles study of the atomic structure of glassy Ga10Ge15Te75. Journal of Non-Crystalline Solids, 2015, 498, pp.338-344. ⟨10.1016/j.jnoncrysol.2018.03.039⟩. ⟨hal-01861419⟩