摘要
The structural, dynamical, and electronic properties of compressed Sr C2 were systematically investigated up to 200 GPa by using ab initio method. Three new phases are obtained by means of evolutionary algorithm. The confirmed most stable structure has C2/c symmetry at zero pressure, which transforms into an orthorhombic Cmcm phase at 4.5 GPa, followed by another orthorhombic Immm phase, which is stabilized at wide pressure range of 21.5–123.5 GPa, and then transformed into Mg B2-type phase(space group, P6/mmm). Although Sr C2 has similar structural transformation to that of compressed Ca C2, Sr C2 holds small electron–phonon coupling,which leads to its low superconducting critical temperature(only 1.8 K).
The structural, dynamical, and electronic properties of compressed Sr C2 were systematically investigated up to 200 GPa by using ab initio method. Three new phases are obtained by means of evolutionary algorithm. The confirmed most stable structure has C2/c symmetry at zero pressure, which transforms into an orthorhombic Cmcm phase at 4.5 GPa, followed by another orthorhombic Immm phase, which is stabilized at wide pressure range of 21.5–123.5 GPa, and then transformed into Mg B2-type phase（space group, P6/mmm）. Although Sr C2 has similar structural transformation to that of compressed Ca C2, Sr C2 holds small electron–phonon coupling,which leads to its low superconducting critical temperature（only 1.8 K）.
基金
supported by the National Natural Science Foundation of China (11347007)
Qing Lan Project, the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD), Jiangsu Overseas Research and Training Program for University Prominent Young and Middle-aged Teachers and Presidents
