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

中国物理B ›› 2015, Vol. 24 ›› Issue (10): 107101-107101.doi: 10.1088/1674-1056/24/10/107101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

张伟^{a d}, 陈青云^b, 曾召益^c, 蔡灵仓^d

a School of Science, Southwest University of Science and Technology, Mianyang 610064, China;
b School of National Defense Science and Technology, Southwest University of Science and Technology, Mianyang 610064, China;
c College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, China;
d Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2015-03-18 修回日期:2015-05-25 出版日期:2015-10-05 发布日期:2015-10-05
基金资助:
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).

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

Zhang Wei (张伟)^{a d}, Chen Qing-Yun (陈青云)^b, Zeng Zhao-Yi (曾召益)^c, Cai Ling-Cang (蔡灵仓)^d

a School of Science, Southwest University of Science and Technology, Mianyang 610064, China;
b School of National Defense Science and Technology, Southwest University of Science and Technology, Mianyang 610064, China;
c College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, China;
d Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

Received:2015-03-18 Revised:2015-05-25 Online:2015-10-05 Published:2015-10-05
Contact: Zhang Wei E-mail:zwphys@gmail.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: clathrate compound, elastic constants, electronic structure, density functional theory

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.

Key words: clathrate compound, elastic constants, electronic structure, density functional theory

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

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)

张伟, 陈青云, 曾召益, 蔡灵仓. Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure[J]. 中国物理B, 2015, 24(10): 107101-107101.

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[J]. Chin. Phys. B, 2015, 24(10): 107101-107101.

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

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

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