NDLI: Structural, elastic, electronic and dynamical properties of Ba2MgWO6 double perovskite under pressure from first principles

Content Provider	Springer Nature Link
Author	Shi, Liwei Wu, L. Duan, Y. F. Hu, J. Yang, X. Q. Tang, G. Hao, L. Z.
Copyright Year	2013
Abstract	Ab initio calculations within the framework of density-functional theory employing the local density approximation have been performed to study the structural, elastic, electronic and dynamical properties for cubic double perovskite Ba2MgWO6 under hydrostatic pressure. The calculated ground-state properties and compression curve are in good agreement with the available experimental results. Pressure-induced enhancements of elastic constants, aggregate elastic moduli, elastic wave velocities and Debye temperature are observed, without any softening behaviors. Upon compression, the fundamental indirect energy gap E g Γ−X first increases slightly and then monotonically decreases. A linear-response approach is adopted to derive the full phonon-dispersion curves and phonon density of states. Evolution with pressure of the zone-center phonon frequencies for Raman- and infrared-active modes is analyzed. A pressure-induced soft optically silent T 1g phonon mode is identified near the Γ point, signifying a structural dynamical instability. Our calculated results reveal that, when the pressure is high enough, besides bond shortening, the W-O-Mg bond becomes nonlinear, resulting in octahedral tilting distortion and thus a slight departure from the ideal cubic symmetry.
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	14346028
Journal	The European Physical Journal B
Volume Number	86
Issue Number	1
e-ISSN	14346036
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-01-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Solid State and Materials Condensed Matter Physics Physics Statistical Physics, Dynamical Systems and Complexity Fluid- and Aerodynamics Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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