Issue 5, 2017

Tuning of intrinsic antiferromagnetic to ferromagnetic ordering in microporous α-MnO2 by inducing tensile strain

Abstract

By employing first principles density functional calculations, we investigated an α-MnO2 compound with a tunnel framework, which provides an eminent platform to alter the intrinsic antiferromagnetic (AFM) to ferromagnetic (FM) ordering, through the introduction of chemical or mechanical tensile strain. Our calculations further showed that the strength of FM ordering increases until 10% triaxial tensile strain. Since long range FM ordering is induced, it is realized to be superior as compared to the experimentally observed short-range FM ordering in oxygen-deficient compound. The driving force behind this superior effect is understood from the unusual electron occupancy in Mn atoms as a result of tetrahedral distortion in the MnO6 octahedra and an increase in the sp3 character of the oxygen atoms. Thus, the α-MnO2 compound belongs to a class of materials that exhibit good potential for piezomagnetic applications.

Graphical abstract: Tuning of intrinsic antiferromagnetic to ferromagnetic ordering in microporous α-MnO2 by inducing tensile strain

Supplementary files

Article information

Article type
Paper
Submitted
23 Oct 2016
Accepted
03 Jan 2017
First published
03 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 3770-3776

Tuning of intrinsic antiferromagnetic to ferromagnetic ordering in microporous α-MnO2 by inducing tensile strain

G. Kruthika, J. Karthikeyan and P. Murugan, Phys. Chem. Chem. Phys., 2017, 19, 3770 DOI: 10.1039/C6CP07259C

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