Cu2Sb‐type (Strukturbericht designation: C38) intermetallic compound Mn2Sb was studied up to 25.7 GPa at room temperature using the in situ synchrotron powder X‐ray diffraction (XRD) technique. Our results from the XRD analysis showed that the (C38)‐type Mn2Sb undergoes a pressure‐induced structural phase transition near 22.4 GPa. In the low‐pressure (LP) phase of Mn2Sb, an anisotropic compressibility was observed with greater compressibility along the a‐axis than the c‐axis. And the mechanism for the anisotropy of compressibility was discussed in terms of the stacking of crystallography. Fitted to a third‐order Birch–Murnaghan equation of state (BM‐EOS), the pressure–volume data of Mn2Sb yielded the stable lattice volume V0 = 109.45(3) Å3, bulk modulus B0 = 50.1(5) GPa, and its derivative $B'_{{\rm 0}} $ = 7.0(2) for the LP phase. We propose that the distortion of Mn(I)Sb4 tetrahedra may give rise to the structural instability of Mn2Sb under high pressure (HP).
Using the first-principles plane wave pseudopotential method, the structural and electronic properties of intermetallic compound SrLiSb have been studied within generalized gradient approximation in the frame of density functional theory. The calculations of lattice parameters are in well agreement with the available experimental data. The geometry optimization results indicated the compressibility of SrLiSb is anisotropic under high pressure. The energy band structure and density of states of SrLiSb were also calculated, indicating that SrLiSb has an electronic phase transition from direct-gap semiconductor to indirect-gap semiconductor at approximate 8 GPa. Int. J. Mod. Phys. B 2012.26. Downloaded from www.worldscientific.com by COLUMBIA UNIVERSITY on 02/02/15. For personal use only. 1250151-2 Int. J. Mod. Phys. B 2012.26. Downloaded from www.worldscientific.com by COLUMBIA UNIVERSITY on 02/02/15. For personal use only.
High pressure effect on the structural evolution properties of intermetallic compounds PtX (X = Si, Ge, Sn AND Pb ) was studied based on the first principle density functional theory. The compressibility of PtSi and PtGe under high pressure presents anisotropic behavior. The crystal stacking characteristic of the PtX (X = Si and Ge ) along the three axes may be responsible for their anisotropic axial compressibility under high pressure. The sequence of axial compressibility for PtSi is c < a < b, whereas PtGe exhibits the sequence of a < c < b. The pressure derivative of c/a was qualified to be 8.92×10-4 GPa -1 and 1.38×10-3 GPa -1 for PtSn and PtPb , respectively. The applied pressure stabilized the crystal structures of PtSn and PtPb .
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