First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure

doi:10.1088/1674-1056/21/5/057102

Abstract The mechanical stability, elastic, and thermodynamic properties of the anti-perovskite superconductors MNNi₃ (M=Zn, Mg, Al) are investigated by means of the first-principles calculations. The calculated structural parameters and elastic properties of MNNi₃ are in good agreement with the experimental and the other theoretical results. From the elastic constants under high pressure, we predict that ZnNNi₃, MgNNi₃, and AlNNi₃ are not stable at the pressures above 61.2 GPa, 113.3 GPa, and 122.4 GPa, respectively. By employing the Debye model, the thermodynamic properties, such as the heat capacity and the thermal expansion coefficient, under pressures and at finite temperatures are also obtained successfully.

Keywords: density functional theory elasticity thermodynamic properties

Received: 11 November 2011
Revised: 27 April 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.D-	(Elasticity)
	91.60.Gf	(High-pressure behavior)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11147101 and 11071107), the Henan Research Program of Basic and Frontier Technology, China (Grant Nos. 112300410024 and 102102210452), the Henan Natural Science Basic Research, China (Grant Nos. 2011B140013 and 2010A140011), the Scientific Research Foundation of Luoyang Normal University, China (Grant No. 2010-QNJJ-003).

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Zhai Hong-Cun(翟红村), Li Xiao-Feng(李晓凤), Du Jun-Yi(杜军毅), and Ji Guang-Fu(姬广富) First-principles study of mechanical stability and thermal properties of MNNi₃ (M=Zn, Mg, Al) under pressure 2012 Chin. Phys. B 21 057102

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First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure

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First-principles study of mechanical stability and thermal properties of MNNi₃ (M=Zn, Mg, Al) under pressure