Elastic constants, electronic structure and optical properties of solid krypton under pressure by first-principles calculations

Peng Wei-Min; Shen Xiao-Meng; Ji Guang-Fu; Zhao Feng; Li Xiao-Feng

doi:10.7498/aps.58.2660

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Elastic constants, electronic structure and optical properties of solid krypton under pressure by first-principles calculations

Peng Wei-Min , Shen Xiao-Meng , Ji Guang-Fu , Zhao Feng , Li Xiao-Feng

Elastic constants, electronic structure and optical properties of solid krypton under pressure by first-principles calculations

Peng Wei-Min, Shen Xiao-Meng, Ji Guang-Fu, Zhao Feng, Li Xiao-Feng

Acta Physica Sinica. 2009, 58(4): 2660-2666.

doi: 10.7498/aps.58.2660.

Abstract
The elastic constants, electronic structure and optical properties of solid krypton are investigated by first-principles plane-wave pseudo-potential method in the scheme of density functional theory within local density approximation and generalized gradient approximation. The calculated elastic constants under pressure are in good agreement with the experimental and theoretical data. The obtained Debye temperature and sound velocity increase with pressure. The electronic structure and optical properties under pressure are also predicted, the energy band gap decreases, optical absorption coefficient increases and absorption peak widens under pressure. This leads to easy electron transition and solid krypton probably becomes semiconductor.

Keywords:
Kr /

first-principles /

elastic constants /

optical properties
Authors and contacts
Peng Wei-Min¹,

Shen Xiao-Meng²,

Ji Guang-Fu³,

Zhao Feng³,

Li Xiao-Feng⁴

(1)洛阳师范学院物理与电子信息学院，洛阳 471022; (2)上海交通大学材料科学与工程学院，上海 200240; (3)中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，绵阳 621900; (4)中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，绵阳 621900；洛阳师范学院物理与电子信息学院，洛阳 471022；四川大学物理科学与技术学院，成都 610065

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Vol. 58, Issue 4 - 2009-02-20

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Elastic constants, electronic structure and optical properties of solid krypton under pressure by first-principles calculations

1. (1)洛阳师范学院物理与电子信息学院，洛阳 471022; (2)上海交通大学材料科学与工程学院，上海 200240; (3)中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，绵阳 621900; (4)中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，绵阳 621900；洛阳师范学院物理与电子信息学院，洛阳 471022；四川大学物理科学与技术学院，成都 610065

Received Date: 2008-09-25
Accepted Date: 2008-10-06
Available Online: 2009-02-05

Abstract: The elastic constants, electronic structure and optical properties of solid krypton are investigated by first-principles plane-wave pseudo-potential method in the scheme of density functional theory within local density approximation and generalized gradient approximation. The calculated elastic constants under pressure are in good agreement with the experimental and theoretical data. The obtained Debye temperature and sound velocity increase with pressure. The electronic structure and optical properties under pressure are also predicted, the energy band gap decreases, optical absorption coefficient increases and absorption peak widens under pressure. This leads to easy electron transition and solid krypton probably becomes semiconductor.

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