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We have investigated the crystal, electronic, and magnetic structure of Mn5O8by means of state of-the-art density functional theory calculations and neutronpowder diffraction (NPD) measurements. This compound stabilizes in themonoclinic structure with space group C2/m where the Mn ions are in thedistorted octahedral and trigonal prismatic coordination with oxygen atoms. Thecalculated structural parameters based on total energy calculations are foundto be in excellent agreement with low temperature NPD measurements when weaccounted correct magnetic structure and Coulomb correlation effect into thecomputation. Bond strength analysis based on crystal orbital Hamiltonianpopulation between constituents indicating strong anisotropy in the bondingbehavior which results in layered nature of its crystal structure. Using fullyrelativistic generalized-gradient approximation with Hubbard U (GGA+U) we foundthat the magnetic ordering in Mn5O8 is A-type antiferromagnetic and thedirection of easy axis is [1 0 0] in agreement with susceptibility and NPDmeasurements. However, the calculation without the inclusion of HubbardU leadsto ferrimagnetic half metal as ground state contradictory to experimentalfindings, indicating the presence of strong Coulomb correlation effect in thismaterial. The GGA calculations without Coulomb correction effect itself issufficient to reproduce our experimentally observed magnetic moments in variousMn sites.

Theoretical and Experimental Investigation on Structural, Electronic and Magnetic Properties of layered Mn5O8