Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:391

Article

Ribeiro, R. A. P.¹  de Lazaro, S. R.¹  Pianaro, S. A.² 

[1] Univ Estadual Ponta Grossa, Dept Chem, BR-84030900 Ponta Grossa, PR, Brazil

[2] Univ Estadual Ponta Grossa, Dept Mat Engn, BR-84030900 Ponta Grossa, PR, Brazil

关键词: DFT;    Hybrid functionals;    Coupling constants;   

DOI  :  10.1016/j.jmmm.2015.04.091

来源: Elsevier

【 摘 要 】

Antiferromagnetic Mn3O4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange percentage. Structural, electronic and magnetic properties were examined. Structural results were in agreement with experimental and Hartree-Fock results showing that the octahedral site was distorted by the Jahn-Teller effect, which changed the electron density distribution. Band-gap results for B3LYP and B3PW hybrid functionals were closer to the experimental when compared to PBEO. Mulliken Population Analysis revealed magnetic moments very close to ideal d(4) and d(5) electron configurations of Mn3+ and Mn2+, respectively. Electron density maps are useful to determine that oxygen atoms mediate the electron transfer between octahedral and tetrahedral clusters. Magnetic properties were investigated from theoretical results for exchange coupling constants lntratetrahedral and tetra-octahedral interactions were observed to be antiferromagnetic, whereas, octahedral sites presented antiferromagnetic interactions in the same layer and ferromagnetic in adjacent layers. Results showed that only default B3LYP was successful to describe magnetic properties of antiferromagnelic materials in agreement with experimental results. (C) 2015 Elsevier B.V. All rights reserved

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