Probing of mechanical behaviour, quantum mechanism of spin exchange and magnetism of SnV2O4 and SnCr2O4 spinel oxides by DFT. Issue 21 (1st November 2020)

• Record Type: Journal Article
• Authors: Mahmood, Q.; Algrafy, Eman; Ghrib, T.; Kattan, Nessrin A.; Fatima, Mahvish; Ramay, Shahid M.; Mahmood, Asif
• Is Part Of: Philosophical magazine. Volume 100:Issue 21(2020)
• Page Start: 2759
• Page End: 2771
• Publication Date: 2020-11-01
• Subjects: Exchange mechanism -- hybridisation -- thermodynamic stability -- exchange constants -- magnetic moment; Condensed matter -- Periodicals; Physics -- Periodicals; Matière condensée -- Périodiques; Physique -- Périodiques; 530.41
• DOI: 10.1080/14786435.2020.1781277
• Languages: English
• ISSNs: 1478-6435

Abstract

ABSTRACT: The spinel oxides SnV2 O4 and SnCr2 O4 are analysed to reveal the mechanical, electronic and magnetic properties using Wien2k software. The negative formation energy and positive elastic constants shows the studied materials are thermodynamically and mechanically favorable. In ferromagnetic (FM) state more energy release than antiferromagnetic (AFM) state. The above room temperature magnetism is elaborated by spin polarisation, exchange mechanism, direct Δx ( d ) and indirect Δx ( pd ) exchange energy and crystal field energy Δx ( CF ). The shifting of magnetic moment form V/Cr sites to Sn/V sites illustrate the ferromagnetism is caused by pd hybridisation that affects the net orientation of electrons spin and hence, it increases the importance of the materials for spin-dependent electronic applications.