High‐pressure phase transitions in semimagnetic semiconductor I: Pb_1–xMn_xS

Abstract

Pressure-induced structural phase transitions in Pb 1-x Mn x S (0 < x < 0.05), from the rocksalt (B1) to the CsCl (B2) type phase, have been calculated. The present study of the phase transition is based on the three-body potential (TBP) approach, which includes long-range as well as short-range interactions. The long-range part consists of a Coulomb and three-body interactions, whereas the short-range part includes the van der Waals and overlap repulsive interactions. In order to strengthen the significance of our results and verify the presence of intermediate orthorhombic phase during B1 to B2 structural transition in the host binary compound PbS we performed first principles full potential linear muffin tin orbital approach and provided a good support to our TBP results. Our first-principles calculations, based on the full potential muffin tin orbital (FPLMTO) method, successfully predicts the TlI type phase and supports the TBP results.

Unusual B1–B2 transition in PbSe under high pressure: evidence for two intermediate phases; transport, structural, and optical properties

“…[5,13,14] related only PbS and PbSe to the GeS-structural type (the Pnma space group), in Refs. [15,16] all PbTe, PbSe and PbS were assign to the TlI-structural type (the Cmcm space group, #63), and Ref. [17] found PbS to be CrB-structured (the Cmcm space group).…”

Quantum confinement and phase transition in PbS nanowire: A first principles study

“…This could give rise to a smaller Y r and hence a smaller phase transition pressure. For example, higher pressure induced structural phase transition has been reported for PbS in the bulk phase [27,28]. Additionally, the calculation reported here is for uniform, pristine, and defect free PbS NWs unlike the experimental case, where the PbS NWs are grown within the Na-4 Mica channels in different directions.…”