Lattice dynamics, thermodynamics and elastic properties of Li2Te under high pressure: first principles study. (May 2014)

• Record Type: Journal Article
• Authors: Zhang, X. D.; Shi, H. F.
• Is Part Of: Materials science and technology. Volume 30:Number 6(2014:Jun.)
• Page Start: 732
• Page End: 738
• Publication Date: 2014-05
• Subjects: First principles calculations, -- Li2Te, -- Lattice dynamics properties, -- Elastic properties, -- Thermodynamics properties; Materials science -- Periodicals; Microstructure -- Periodicals; Metallurgy -- Periodicals; 620.1105
• DOI: 10.1179/1743284713Y.0000000423
• Languages: English
• ISSNs: 0267-0836

Abstract

Abstract : An investigation on the structural, phonon, thermodynamic and elastic properties of Li2 Te has been conducted using the norm-conserving psudopotentials within the local density approximation in the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the ABINIT code. Our results demonstrate that Li2 Te in the anti-fluorite structure phase keeps dynamically stable until 25 GPa. The elastic constants and thermodynamic quantities under high pressure are also calculated and discussed.