2015/01/31 by Wei Wu
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Atomic physics #Condensed matter physics #Density functional theory #Electron #Electronic structure #Ferrimagnetism #Ground state #Hybrid functional #Magnetic field #Magnetization #Materials science #Multiferroics and related materials #Phase (matter) #Physics #Quantum mechanics #Spins #Tetragonal crystal system #Transition Metal Oxide Nanomaterials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.91.195108
published as Phys. Rev. B 91 , 195108 (2015) · 7 pages and 5 figures
arxiv created 2015/04/13 · openalex publication_date 2015/05/07 · arxiv updated 2015/05/08 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The electronic structures of cubic and tetragonal MnV2O4 have been studied using hybrid-exchange density-functional theory. The computed electronic structure of the tetragonal phase shows an antiferro-orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are antialigned). These results are in good agreement with the previous theoretical result obtained from the local-density approximation + U methods [S. Sarkar et al., Phys. Rev. Lett. 102, 216405 (2009)]. Moreover, the electronic structure, especially the projected density of states of the cubic phase, has been predicted with good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favor a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an antiferro-orbital ordering along [110].