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A. TATAR1,* , S. AYDIN1
The structural, mechanical and electronic properties of LiX6(X=C,B) compounds have been investigated by using firstprinciples techniques within density functional theory. Exchange-corelation effects were considered with the generalized gradient approximation (GGA). The single crystal elastic constants were calculated and then, the mechanical stability of LiX6(X=C,B) compounds were studied. Applying hydrostatic pressure up to 30 GPa, behaviours of them were observed under pressure. The obtaining results were compared to available data..
LiX6, First-principles, Mechanical stability, Hexaboride, Bulk modulus, Heat capacity.
A. TATAR, S. AYDIN, The structural, mechanical and electronic properties of LiX6(X=C,B): a first principle study, Optoelectronics and Advanced Materials - Rapid Communications, 4, 9, September 2010, pp.1329-1331 (2010).
Submitted at: Aug. 4, 2010
Accepted at: Sept. 15, 2010
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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