Electronic Structure and Magnetic Properties of Double Perovskites Ca2MnIrO6

Authors

  • Shalika Ram Bhandari Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal; Leibniz IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany
  • Sarita Lawaju Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal
  • Santosh KC Chemical and Materials Engineering, San José State University, California, USA
  • Gopi Chandra Kaphle Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal
  • Madhav Prasad Ghimire Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal

DOI:

https://doi.org/10.3126/bibechana.v19i1-2.46404

Keywords:

Density Functional Theory, Double Perovskites, Electronic Structure, Half Metals, Spin-Exchange Coupling

Abstract

Using the density functional theory formalism, electronic and magnetic properties of double perovskites Ca2MnIrOare investigated. We found ferrimagnetic ground state with half-metallic nature in Ca2MnIrO6. The electron-correlation, crystal distortion, and spin-orbit coupling (SOC) plays significant role in dictating the electronic properties in this system. From the density of states calculations, a strong hybridization were noted between O-2p, Ir-5d and Mn-3d states resulting Ca2MnIrO6 to half-metal (HM) with metallic state in spin up channel and insulating state in spin-down channel.  The HM state persists even when SOC is taken into account, though the spin-polarization reduces slightly. We thus predict Ca2MnIrO6  as a new HM ferrimagnet which can be useful for modern technological applications. We further investigated the Curie temperature of Ca2MnIrO6  by calculating the spin-exchange coupling parameters. Our results are found to be comparable with other perovskites.

BIBECHANA 19  (2022) 127-132

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Published

2022-09-12

How to Cite

Bhandari, S. R., Lawaju, S., KC, S., Kaphle, G. C., & Ghimire, M. P. (2022). Electronic Structure and Magnetic Properties of Double Perovskites Ca2MnIrO6. BIBECHANA, 19(1-2), 127–132. https://doi.org/10.3126/bibechana.v19i1-2.46404

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Section

Research Article