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|Title:||High pressure phase transformation and elastic behaviour of ZnX semiconducting compound|
Singh, R K
Interionic interaction potential
|Abstract:||An effective interionic interaction potential to investigate the pressure induced phase transitions from zinc blende (B3) to rock salt (B1) structure and anharmonic properties in ZnX [X = Se, S, Te] semiconductors has been presented. The elastic constants, including the long range Coulomb, Van der Waals (vdW) interaction and the short-range repulsive interaction of up to second-neighbour ions within the Hafemeister and Flugare approach, are derived as a first step. Both of the ions are polarizable, therefore the Slater-Kirkwood variational method is employed to estimate the vdW coefficients. It is inferred that vdW interaction is effective in obtaining the thermodynamical parameters such as the Debye temperature, Gruneisen parameter, thermal expansion coefficient and the compressibility. The major volume discontinuity in the pressure-volume phase diagram representing the structural phase transition from zinc blende to rock salt structure, is consistent as those revealed from earlier reports. We find that short-range vdW attraction, long-range Coulomb repulsion, and short-range overlap repulsion in ZnX will contribute effectively to the mechanical properties and show similar results as those revealed from experiments.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.43(12) [December 2005]|
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