Untangling electronic, elastic and bonding properties of the ThGeO4 host material from first principles calculation

Chewki Ougherb (), Tarik Ouahrani and Abdel Karim Ferouani
Additional contact information
Chewki Ougherb: Laboratoire de Physique Théorique, Université de Tlemcen
Tarik Ouahrani: Laboratoire de Physique Théorique, Université de Tlemcen
Abdel Karim Ferouani: Laboratoire de Physique Théorique, Université de Tlemcen

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 8, 1-8

Abstract: Abstract We investigate the electronic, thermodynamic and bonding properties of the ThGeO4 host material by means of pseudo-potential method within the framework of density functional theory. Zircon-type ThGeO4 is found to undergo a pressure-driven phase transition to tetragonal scheelite structure, and beyond to monoclinic fergusonite ones. Emphasis is placed on the trends of the dynamical stability and anisotropic behavior related to structural phase transition. Linear as well as cubic thermal expansion component show a different directional dependence as a function of temperature for the investigated polymorphs of the compound. The origin of the difference in the unit cell expansion is found to be related to the distortion of the ThO8 dodecahedra. The analysis of the non-covalent dispersion of the zircon and scheelite structures reveals a counter-balance between destabilizing interactions due to steric crowding and the current attractive and repulsive ones.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2017-80159-7 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

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:90:y:2017:i:8:d:10.1140_epjb_e2017-80159-7

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

DOI: 10.1140/epjb/e2017-80159-7

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 ().