Abstract
The high pressure structural phase transition in PbS has been studied by means of first-principles total energy calculations which are based on linear combination of atomic orbitals (LCAO) method within local density approximation (LDA). In the present study, the exchange scheme of Becke and correlation functional of von-Barth-Hedin (VBH) are employed. It is observed that more stable phase for PbS is NaCl type (B1) and PbS transforms to the CsCl type (B2) structure under high pressure (22.8 GPa). The calculated value of transition pressure (Pt) from B1 to B2 structure is found in good agreement with the earlier experimental and theoretical investigations.
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