Volume 123, Number 6, September 2018
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||24 October 2018|
Computational mining of the pressure effect on thermodynamic and thermoelectric properties of cubic Ca2Si
1 Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University - Fuzhou 350108, PRC
2 School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University - 100191 Beijing, PRC
Received: 30 June 2018
Accepted: 21 September 2018
Adjusting external pressure has been emerging as one of the most powerful method to unravel the physical and chemical origin of the materials. In this work, we have investigated the pressure effect on thermodynamic and thermoelectric properties of the cubic phase Ca2Si systematically based on density functional theory within quasi-harmonic approximation and semi-classical Boltzmann transport theory. Our results not only shed light on the origin of the stability of cubic Ca2Si at all the pressures but also provide thermodynamic and thermoelectric maps for cubic Ca2Si under various external pressures. By combining the Seebeck coefficient decreasing and electronic conductivity increasing, the pressure independent power factor of cubic Ca2Si have been highlighted as well. We believe that our findings will facilitate the pressure related applications of Ca2Si in extensive fields.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.Dg – Alkali and alkaline earth metals / 73.50.Lw – Thermoelectric effects
© EPLA, 2018
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