Ab initio study of the structural and elastic properties of spinels MgX 2 O 4 (X = Al, Ga, In) under pressure

A. Bouhemadou (), R. Khenata and F. Zerarga

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 56, issue 1, 1-5

Abstract: We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl 2 O 4 , MgGa 2 O 4 and MgIn 2 O 4 . The results are in agreement with the available experimental data and other theoretical calculations. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 71.20.Nr Semiconductor compounds; 71.15.Mb Density functional theory; local density approximation; gradient and other corrections; 62.20.Dc Elasticity; elastic constants; 74.62.Fj Pressure effects (search for similar items in EconPapers)
Date: 2007
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://hdl.handle.net/10.1140/epjb/e2007-00003-1 (text/html)
Access to full text is restricted to subscribers.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:56:y:2007:i:1:p:1-5

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2007-00003-1

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().