Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure

doi:10.1088/1674-1056/24/10/107101

Abstract We calculated the structural, elastic, and electronic properties of alkali metal Na atoms doped type-I silicon-clathrate compound (Na₈Si₄₆) under pressure using first-principles methods. The obtained dependencies of bond lengths and bond angles on pressure show heterogeneous behaviors which may bring out a structural transition. By using the elastic stability criteria from the calculated elastic constants, we confirm that the Na₈Si₄₆ is elastically unstable under high pressure. Some of the mechanical and thermal quantities include bulk modulus, shear modulus ,Young's modulus, Debye temperature, sound velocity, melting point, and hardness, which are also derived from the elastic constants. The calculated total and partial electron densities of states of Na₈Si₄₆ indicate a weak interaction between the encapsulated Na atoms and the silicon framework. Moreover, the effect of pressure on its electronic structure is also investigated, which suggests that pressure is not a good choice to enhance the thermoelectricity performance of Na₈Si₄₆.

Keywords: clathrate compound elastic constants electronic structure density functional theory

Received: 18 March 2015
Revised: 25 May 2015
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	82.75.-z	(Molecular sieves, zeolites, clathrates, and other complex solids)
	62.20.dq	(Other elastic constants)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by National Natural Science Foundation of China (Grant Nos. 11347134 and 11304254) and the Doctor Foundation of Southwest University of Science and Technology, China (Grant No. 13zx7125).

Corresponding Authors: Zhang Wei
E-mail: zwphys@gmail.com

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Zhang Wei (张伟), Chen Qing-Yun (陈青云), Zeng Zhao-Yi (曾召益), Cai Ling-Cang (蔡灵仓) Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure 2015 Chin. Phys. B 24 107101

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Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure

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