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Chin. Phys. B, 2017, Vol. 26(11): 116501    DOI: 10.1088/1674-1056/26/11/116501

First-principles calculations of structural and thermodynamic properties of β-PbO

Vahedeh Razzazi, Sholeh Alaei
Department of Physics, Urmia Branch, Islamic Azad University, Urmia 969, Iran
Abstract  We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation (QHA) for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.
Keywords:  β-PbO      first-principles calculations      quasi-harmonic approximation      thermodynamic properties     
Received:  19 June 2017      Published:  05 November 2017
PACS:  65.40.-b (Thermal properties of crystalline solids) (First-principles theory)  
  05.70.-a (Thermodynamics)  
  65.40.Ba (Heat capacity)  
Fund: Project supported by the Research Project of Islamic Azad University, Urmia Branch.
Corresponding Authors:  Vahedeh Razzazi     E-mail:

Cite this article: 

Vahedeh Razzazi, Sholeh Alaei First-principles calculations of structural and thermodynamic properties of β-PbO 2017 Chin. Phys. B 26 116501

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