https://doi.org/10.1140/epjb/e2014-50365-0
Regular Article
Density matrix approach to the orbital ordering in the spinel vanadates: a case study
School of Engineering, Indian Institute of Technology
Mandi, Kamand
175005, Himachal Pradesh,
India
a e-mail: goluthakur2007@gmail.com
Received:
4
March
2014
Received in final form:
5
June
2014
Published online:
9
September
2014
In this work we apply the density matrices approach to orbital ordering (OO) in order to study the OO of the spinel vanadates AV2O4 (A ≡ Zn, Cd and Mg), which is normally believed to be responsible for the structural transition from cubic to tetragonal phase observed in these compounds. The density matrices of vanadium atoms are obtained by using state-of-the-art full-potential linearized augmented plane wave method based GGA + U calculations. In the absence of spin-orbit coupling, the present study shows the existence of anti-ferro OO in the global (local octahedral) coordinate system where dxz and dyz (dxz + dyz and dxz−dyz) orbitals are mainly occupied at the neighboring V sites for all the compounds.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2014