title: Pressure-induced magnetic transitions with change of the orbital configuration in dimerised systems.
abstract: We suggest a possible scenario for magnetic transition under pressure in dimerised systems where electrons are localised on molecular orbitals. The mechanism of transition is not related with competition between kinetic energy and on-site Coulomb repulsion as in Mott-Hubbard systems, or between crystal-field splitting and intra-atomic exchange as in classical atomic spin-state transitions. Instead, it is driven by the change of bonding-antibonding splitting on part of the molecular orbitals. In the magnetic systems with few half-filled molecular orbitals external pressure may result in increase of the bonding-antibonding splitting and localise all electrons on low-lying molecular orbitals suppressing net magnetic moment of the system. We give examples of the systems, where this or inverse transition may occur and by means of ab initio band structure calculations predict that it can be observed in α-MoCl4 at pressure P ~ 11 GPa.
authors.affiliation: Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Yekaterinburg, Russia.
authors.forename: Dmitry M
authors.initials: DM
authors.lastname: Korotin
authors.affiliation: Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Yekaterinburg, Russia.|Department of theoretical physics and applied mathematics, Ural Federal University, Mira St. 19, 620002 Yekaterinburg, Russia.
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Anisimov
authors.affiliation: Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Yekaterinburg, Russia.|Department of theoretical physics and applied mathematics, Ural Federal University, Mira St. 19, 620002 Yekaterinburg, Russia.
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Streltsov