We analyze electronic, magnetic, and structural properties of the spinel compound MgTi2 O4 using the local-density approximation+U method. We show how MgTi2 O4 undergoes to a canted orbital-spin ordered state, where charge, spin, and orbital degrees of freedom are frozen in a geometrically frustrated network by electron interactions. In our picture orbital order stabilizes the magnetic ground state and controls the degree of structural distortions. The latter is dynamically derived from the cubic structure in the correlated LDA+U potential. Our ground-state theory provides a consistent picture for the dimerized phase of MgTi2 O4, and might be applicable to frustrated materials in general.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Sep 11 2008|