Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: a density functional theory study

We have investigated the structural, bonding, and electronic properties of both ferroelectric (FE) and paraelectric (PE) phases of the hexagonal LuMnO3 compound using calculations based on density functional theory. The structural properties have been determined by employing the generalized gradient...

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Veröffentlicht in:	The Journal of chemical physics 2015-02, Vol.142 (7), p.074703-074703
Hauptverfasser:	Sousa, A M, Coutinho, W S, Lima, A F, Lalic, M V
Format:	Artikel
Sprache:	eng
Schlagworte:	Crystal structure Density functional theory Ferroelectric materials Ferroelectricity Parameterization Phases Physics Properties (attributes)
Online-Zugang:	Volltext
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