Ab initioHartree-Fock investigation of the structural, electronic, and magnetic properties of
- 15 November 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 60 (20), 14042-14048
- https://doi.org/10.1103/physrevb.60.14042
Abstract
Noncubic spinel (Hausmannite) has been investigated by using the periodic Hartree-Fock CRYSTAL95 program. The structure has been fully optimized, and the computed geometry compares well with the experimental data. The analysis of the wave function in terms of Mulliken charges shows that the net charge of the tetrahedral cation is very close to the formal one electrons to be compared to for the octahedral site the net charge is far from the ideal ionic model electrons instead of and the bonds show some covalent character. The same analysis performed on the spin density gives magnetic moments very close to the ones corresponding to the ideal and configurations and electrons for and respectively). The total energy of seven different spin configurations has been evaluated and the corresponding wave function analyzed. Superexchange coupling constants are evaluated by mapping the ab initio energy data to the Ising hamiltonian. It turns out that the intertetrahedral and tetrahedral-octahedral magnetic interactions are small and antiferromagnetic, in agreement with experimental evidence. The along the octahedra chains is ten times larger, whereas the interchain interaction is small and ferromagnetic.
Keywords
This publication has 22 references indexed in Scilit:
- Periodic unrestricted Hartree-Fock study of corundumlike andPhysical Review B, 1997
- Ab initio study of corundum-like Me2O3oxides (Me=Ti, V, Cr, Fe, Co, Ni)Faraday Discussions, 1997
- Structural, electronic and magnetic properties of KMF3(M=Mn, Fe, Co, Ni)Faraday Discussions, 1997
- Electronic, magnetic and crystal structure of Cr 2 O 3 by theoretical methodsJournal of Physics and Chemistry of Solids, 1996
- Magnetic interactions and the cooperative Jahn-Teller effect inPhysical Review B, 1995
- Ab initiostudy of antiferromagnetic rutile-typePhysical Review B, 1995
- Electronic and magnetic structure ofperovskitePhysical Review B, 1995
- Theoretical study of electronic, magnetic, and structural properties of α-(hematite)Physical Review B, 1995
- Ab initiostudy of MnO and NiOPhysical Review B, 1994
- Ab initioHartree-Fock calculations of CaO, VO, MnO and NiOPhilosophical Magazine A, 1993