Lattice parameters and electronic bandgap of orthorhombic potassium sodium niobate K $$_{0.5}$$ 0.5 Na $$_{0.5}$$ 0.5 NbO $$_{3}$$ 3 from density-functional theory

Nithin Bidaraguppe Ramesh, Falko Schmidt and Arno Schindlmayr ()
Additional contact information
Nithin Bidaraguppe Ramesh: Department Physik
Falko Schmidt: Department Physik
Arno Schindlmayr: Department Physik

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 8, 1-9

Abstract: Abstract We perform a theoretical analysis of the structural and electronic properties of sodium potassium niobate K $$_{1-x}$$ 1 - x Na $$_{x}$$ x NbO $$_{3}$$ 3 in the orthorhombic room-temperature phase, based on density-functional theory in combination with the supercell approach. Our results for $$x=0$$ x = 0 and $$x=0.5$$ x = 0.5 are in very good agreement with experimental measurements and establish that the lattice parameters decrease linearly with increasing Na contents, disproving earlier theoretical studies based on the virtual-crystal approximation that claimed a highly nonlinear behavior with a significant structural distortion and volume reduction in K $$_{0.5}$$ 0.5 Na $$_{0.5}$$ 0.5 NbO $$_{3}$$ 3 compared to both end members of the solid solution. Furthermore, we find that the electronic bandgap varies very little between $$x=0$$ x = 0 and $$x=0.5$$ x = 0.5 , reflecting the small changes in the lattice parameters. Graphic abstract

Date: 2021
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-021-00179-8 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:94:y:2021:i:8:d:10.1140_epjb_s10051-021-00179-8

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

DOI: 10.1140/epjb/s10051-021-00179-8

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 ().