Study of magnetism in Fe doped CoCr2O4 using magnetic Compton scattering and first-principles computations

• Published in: Journal of alloys and compounds Vol. 824; p. 153883
• Main Authors: Dashora, Alpa, Suthar, Mahesh, Kumar, Kishor, Choudhary, R.J., Phase, D.M., Sakurai, H., Tsuji, N., Sakurai, Y., Ahuja, B.L.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 25-05-2020; Elsevier BV
• Subjects: Elastic scattering; First principles; Magnetic Compton scattering; Magnetic moments; Magnetism; Spin and orbital magnetic moments; Spin momentum density; Spinel; Spinel oxides; Temperature dependence; Spinel oxides; Spin momentum density; Magnetic Compton scattering; Spin and orbital magnetic moments
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2020.153883

Temperature dependent spin momentum densities of polycrystalline CoCr2-xFexO4 (x = 0.4 and 1) with inverse spinel structure have been measured using magnetic Compton spectrometer. Estimated site specific and absolute spin moments are compared with the magnetization measurements to deduce the orbital magnetic moments. To supplement the present magnetic Compton scattering data, spin-polarized relativistic band structure calculations employing Korringa-Kohn-Rostoker Green’s-function formalism have also been performed. Ferri-magnetic nature of CoCr2-xFexO4 (x = 0.4 and 1) systems have been explained on the basis of distribution of Fe and Co atoms between tetrahedral and octahedral sites. The suggested mixed spinel structure arrangement is supported by experimentally observed spin magnetic moments and minimum ground state energies which shows the potential of magnetic Compton spectroscopy in resolving the structural-cum-magnetic issues of such oxides.
•Synthesized polycrystalline samples of CoCr2-xFexO4 (x = 0.4 and 1).•Role of Fe in amending magnetism is explored using MCS and magnetization measurements.•Increase in total magnetic moment and Tc are observed on increasing Fe doping.•Feasibility of Co and Fe atoms at oct and tet sites incorporated in SPR-KKR method is Validated by MCS.•Cr atoms prefer oct site while Co atoms can distribute over oct and tet sites on doping of Fe.