Tetramer Orbital Ordering And Lattice Chirality In Mnti2o4
PHYSICAL REVIEW B(2019)
摘要
The presence of orbital degree of freedom in strongly correlated systems leads to unusual orderings. In this paper we use a combination of density-functional theory calculations and various experimental investigations to reveal a unique ground state for a Ti3+ containing spinel oxide, MnTi2O4, which hosts an exotic combination of a rare tetramer orbital (associated with Ti3+ 3d(1) electron) ordering along equivalent < 111 > directions involving all three t(2g) orbitals, a ferrimagnetic Mn-Ti, and a ferromagnetic Ti-lattice spin ordering. A combination of spin-orbital superexchange and Jahn-Teller-effect related strain-energy optimization provides a microscopic understanding for the stabilization of the unique ground state, which is found to be also electrically polar. The tetramer orbital ordering induces Ti-Ti bond length modulations and the short and long Ti-Ti bonds form helices around the crystallographic c axis with a particular winding direction, causing the ground state structure to become spatial chiral.
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