High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach

Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal P4/nmm structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting results. In this study...

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Vydáno v:Materials Ročník 14; číslo 21; s. 6552
Hlavní autoři: Nguyen, Long Truong, Makov, Guy
Médium: Journal Article
Jazyk:angličtina
Vydáno: Basel MDPI AG 01.11.2021
MDPI
Témata:
Density functional theory
Elastic instability
Electronic structure
Evolutionary algorithms
Gamma phase
Genetic algorithms
Investigations
Lead oxides
Mathematical analysis
Optimization techniques
Phase transitions
ISSN:1996-1944, 1996-1944
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Shrnutí:Tin monoxide, SnO, and its analog, lead monoxide, PbO, have the same tetragonal P4/nmm structure, shaped by nonbonding dispersion forces and lone pairs. The high-pressure phases of SnO and PbO have been explored in several experimental and theoretical studies, with conflicting results. In this study, the high-pressure structures of SnO and PbO are investigated using density functional theory calculations combined with an evolutionary algorithm to identify novel high-pressure phases. We propose that the monoclinic P21/m SnO and orthorhombic Pmmn PbO phases, which are metastable at 0 GPa, are a slight rearrangement of the tetragonal P4/nmm-layered structure. These orthorhombic (and their closely related monoclinic) phases become more favored than the tetragonal phase upon compression. In particular, the transition pressures to the orthorhombic γ-phase Pmn21 of SnO/PbO and the monoclinic phase P21/m of SnO are found to be consistent with experimental studies. Two new high-pressure SnO/PbO polymorphs are predicted: the orthorhombic Pbcm phase of SnO and the monoclinic C2/m of PbO. These phases are stabilized in our calculations when P > 65 GPa and P > 50 GPa, respectively. The weakening of the lone pair localization and elastic instability are the main drivers of pressure-induced phase transitions. Modulations of the SnO/PbO electronic structure due to structural transitions upon compression are also discussed.
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ISSN:1996-1944
1996-1944
DOI:10.3390/ma14216552