Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 552, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jmmm.2022.169206
Keywords
Ab initio calculations; Spinels; Cobalt ion; Oxides; Spin-state transition; Thin films; Pressure
Funding
- Russian Foundation for Basic Research
- Government of Krasnoyarsk Territory
- Krasnoyarsk Regional Fund of Science [19-42-240016, 20-42-240004]
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The magnetic and electronic properties of Co-based spinel oxides were investigated using the GGA + U approach. It was found that the Co3+ ion undergoes a spin-state transition under specific pressure, which can be controlled by thin-film form and interatomic distances.
The magnetic and electronic properties of the Co-based spinel oxides ACo(2)O(4) (A = Be, Mg, Ca, Zn, Cd) were studied within GGA + U approach. It was found that the Co3+ ion is in a low-spin state due to the effect of the crystal field of octahedral symmetry. It is shown that Co3+ ion undergoes a spin-state transition into the high-spin state under the critical pressure of P = -10 GPa - -20 GPa. This pressure-induced spin-state transition is caused by the redistribution of electrons between the t(2g)- and e(g)-orbitals arising with increasing interatomic distances. The role of interatomic distances between Co3+ ion and its ligands is discussed. Thin-film form also favors the appearance of a high-spin state of Co3+ ion. At the same critical pressure, there is a sharp increase in the majority spin bandgap and a sharp decrease in the minority spin bandgap. These findings allow manipulating the spin state of Co3+ ions and bandgap width through the pressure or strain arising in thin films.
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