Phase transition and thermodynamic properties of SrS via first-principles calculations
Cheng Yan(程艳)a), Lu Lai-Yu(逯来玉)a), Jia Ou-He(贾偶鹤)a)b), and Chen Xiang-Rong(陈向荣)a)b)c)†
a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract The phase transition of SrS from NaCl structure (B1) to CsCl structure (B2) is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties (including specific heat capacity, the Debye temperature, thermal expansion and Grüneisen parameter) have also been obtained successfully.
Received: 26 July 2007
Revised: 19 November 2007
Accepted manuscript online:
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National
Natural Science Foundation of
China (Grant No 10576020) and the NSAF (Grant No 10776022).
Cite this article:
Cheng Yan(程艳), Lu Lai-Yu(逯来玉), Jia Ou-He(贾偶鹤), and Chen Xiang-Rong(陈向荣) Phase transition and thermodynamic properties of SrS via first-principles calculations 2008 Chin. Phys. B 17 1355
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
