中国物理B ›› 2017, Vol. 26 ›› Issue (9): 93105-093105.doi: 10.1088/1674-1056/26/9/093105

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Thermodynamic properties of ZnSe under pressure and with variation in temperature

Najm Ul Aarifeen, A Afaq   

  1. Center of Excellence in Solid State Physics, University of the Punjab, Lahore 54590, Pakistan
  • 收稿日期:2017-03-15 修回日期:2017-05-06 出版日期:2017-09-05 发布日期:2017-09-05
  • 通讯作者: A Afaq E-mail:aafaq.cssp@pu.edu.pk

Thermodynamic properties of ZnSe under pressure and with variation in temperature

Najm Ul Aarifeen, A Afaq   

  1. Center of Excellence in Solid State Physics, University of the Punjab, Lahore 54590, Pakistan
  • Received:2017-03-15 Revised:2017-05-06 Online:2017-09-05 Published:2017-09-05
  • Contact: A Afaq E-mail:aafaq.cssp@pu.edu.pk

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摘要： The thermodynamic properties of ZnSe are obtained by using quasi-harmonic Debye model embedded in Gibbs-code for pressure range 0-10 GPa and for temperature range 0-1000 K. Helmholtz free energy, internal energy, entropy, Debye temperature, and specific heat are calculated. The thermal expansion coefficient along with Grüneisen parameter are also calculated at room temperature for the pressure range. It is found that internal energy is pressure dependent at low temperature, whereas entropy and Helmholtz free energy are pressure sensitive at high temperature. At ambient conditions, the obtained results are found to be in close agreement to available theoretical and experimental data.

关键词: density functional theory, Helmholtz energy, Debye temperature, entropy

Abstract: The thermodynamic properties of ZnSe are obtained by using quasi-harmonic Debye model embedded in Gibbs-code for pressure range 0-10 GPa and for temperature range 0-1000 K. Helmholtz free energy, internal energy, entropy, Debye temperature, and specific heat are calculated. The thermal expansion coefficient along with Grüneisen parameter are also calculated at room temperature for the pressure range. It is found that internal energy is pressure dependent at low temperature, whereas entropy and Helmholtz free energy are pressure sensitive at high temperature. At ambient conditions, the obtained results are found to be in close agreement to available theoretical and experimental data.

Key words: density functional theory, Helmholtz energy, Debye temperature, entropy

中图分类号: 

  • 31.15.E-
51.30.+i (Thermodynamic properties, equations of state) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)