First-principles study on structural, electronic, vibrational and thermodynamic properties of Sr10(PO4)6X2 (X = F, Cl, Br)

Zhihong Yuan, Tao Gao, Yuanlei Zheng, Shenggui Ma, Mingli Yang, Piheng Chen
2017 RSC Advances  
A theoretical investigation on the structural stability, electronic, vibrational, and thermodynamic properties of the strontium apatites Sr10(PO4)6X2 (X = F, Cl, Br) is systematically conducted by the first-principles calculations.
doi:10.1039/c7ra04359g fatcat:n2asgffynnblrlud4nzdrpcvwe