2014/07/31 by Sohan Lal, Sudhir K. Pandey · 7 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Magnetic and transport properties of perovskites and related materials #Materials science #Multiferroics and related materials #Octahedron #Physics #Quantum mechanics #Spinel #Tetragonal crystal system #cond-mat.str-el
paper · pdf · doi:10.1140/epjb/e2014-50365-0
published in The European Physical Journal B 87(9) (Springer Science+Business Media) · 22 pages, 2 figures, 9 tables
openalex publication_date 2014/09/01 · arxiv created 2016/05/02 · openalex created_date 2016/06/24 · arxiv updated 2017/04/24 · openalex updated_date 2026/08/05
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 \it 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.