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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Veröffentlicht in:	Materials Jg. 14; H. 21; S. 6552
Hauptverfasser:	Nguyen, Long Truong, Makov, Guy
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Basel MDPI AG 01.11.2021 MDPI
Schlagworte:	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
Online-Zugang:	Volltext
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