Density-functional theory study of the effect of pressure on the elastic properties of CaB6

doi:10.1088/1674-1056/22/7/077101

Abstract Under a high pressure, long believed single-phase material CaB₆ is latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB₆ are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB₆ are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB₆ has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB₆ is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB₆ is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

Keywords: density-functional theory elastic properties pressure effects acoustic properties

Received: 15 January 2013
Revised: 27 February 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.D-	(Elasticity)
	71.20.Ps	(Other inorganic compounds)

Corresponding Authors: Han Han
E-mail: fdu.hhan@gmail.com

Cite this article:

Han Han (韩晗) Density-functional theory study of the effect of pressure on the elastic properties of CaB₆ 2013 Chin. Phys. B 22 077101

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Density-functional theory study of the effect of pressure on the elastic properties of CaB6

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Density-functional theory study of the effect of pressure on the elastic properties of CaB₆