High-pressure phases of lead chalcogenides

Ab initio electronic structures have been carried out to find the pressure-induced structural phase transitions of lead chalcogenides (PbS, PbSe and PbTe) compounds. The zinc-blende, wurtzite, rocksalt, CsCl, GeS, TlI and orthorhombic Pnma phases are considered. Results show that the intermediate phase transition for these compounds is not the GeS nor the TlI type structures, as previously reported, but the orthorhombic Pnma phase. All these compounds are predicted to undergo a structural phase transition from the rocksalt to Pnma phase at about 8.13, 7.45 and 5.40 GPa for PbS, PbSe and PbTe respectively. Moreover, further structural phase transitions from this intermediate phase to the CsCl phase have been predicted at about 25.3, 18.76 and 15.43 GPa for PbS, PbSe and PbTe respectively.

Research highlights▶ We show that the intermediate phase transition for these compounds is not the GeS nor the TlI type structures, as previously reported, but the orthorhombic Pnma phase. ▶ All these compounds are predicted to undergo a structural phase transition from the rocksalt to Pnma phase at about 8.13, 7.45 and 5.40 GPa for PbS, PbSe and PbTe respectively. ▶ Further structural phase transitions from this intermediate phase to the CsCl phase have been predicted at about 25.3, 18.76 and 15.43 GPa for PbS, PbSe and PbTe respectively.