First-principles study of B1 to B2 phase transition in PbS

Investigation of Structural Phase Transition of PbS

“…The two-body potential model failed to explain the Cauchy discrepancy (δ). The value of pressure derivative of bulk modulus has been compared with the first principle calculation [11]. The present value of dB T /dP is comparable with the others result [11].…”

“…The value of pressure derivative of bulk modulus has been compared with the first principle calculation [11]. The present value of dB T /dP is comparable with the others result [11]. The value of shear modulus (S) has also been calculated by the present model for PbS.…”

“…Zhang et al investigated the elastic properties of PbS [10]. First-principles study of B 1 to B 2 phase transition in PbS has been performed by Bhambhani et al [11].…”

Structures of two intermediate phases between the B1 and B2 phases of PbS under high pressure

“…The pressure-volume (P-V ) relationships of the B1, B27, B33 and B2 phases are shown in and B 0 ′ = 4.0 (fixed)] of the B2 phase is higher than that previously published, 14,16,20 but lower than that obtained by Ahuja. 16 The change in volume from the B1 to the B27 (B33) phases is 3.1% (3.5%) while that from the B27 to the B33 phase is 0.3%.…”

“…8 Similarly, various results have been obtained when using different theoretical calculations. [13][14][15][16][17][18][19][20][21] Using first principles total energy calculations the intermediate phase was reported to be a TlI-type structure (Cmcm, B33) by Ahuja. 16 However, Bencherif et al used ab initio electronic structure calculations and found that the intermediate phase is likely an orthorhombic Pnma structure rather than GeS-(Pbnm, B16) or B33 structures, and they predicted that PbS undergoes a phase transition from the B1 to an intermediate phase at 8.…”