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High-pressure tuning of d-d crystal-field electronic transitions and electronic band gap in Co(I O3)2

Abstract: High-pressure optical-absorption measurements performed on polycrystalline Co ( I O 3 ) 2 samples were used to characterize the influence of pressure on the electronic d ? d transitions associated with Co 2 + and the fundamental band gap of Co ( I O 3 ) 2 . The results shed light on the electron-lattice coupling and show that Co ( I O 3 ) 2 exhibits an unusual behavior because the compression of Co?O bond distances is not coupled to pressure-induced changes induced in the unit-cell volume. Experimental results on the internal d ? d transitions of Co 2 + have been explained based on changes in the constituent Co O 6 octahedral units using the semiempirical Tanabe-Sugano diagram. Our findings support that the high-spin ground state ( 4 T 1 ) is very stable in Co ( I O 3 ) 2 . We have also determined the band-gap energy of Co ( I O 3 ) 2 and its pressure dependence which is highly nonlinear. According to density-functional theory band-structure calculations, this nonlinearity occurs because the bottom of the conduction band is dominated by I-5p orbitals and the top of the valence band by Co-3d and O-2p orbitals, and because the Co?O and I?O bond lengths exhibit different pressure dependences

 Autoría: Liang A., Rodríguez F., Rodríguez-Hernandez P., Muñoz A., Turnbull R., Errandonea D.,

 Fuente: Physical Review B, 2022, 105(11), 115204

 Editorial: American Physical Society

 Año de publicación: 2022

 Nº de páginas: 7

 Tipo de publicación: Artículo de Revista

 DOI: 10.1103/PhysRevB.105.115204

 ISSN: 1098-0121,1550-235X,2469-9950,2469-9969

 Proyecto español: PID2019106383GB-C41/C43

 Url de la publicación: https://doi.org/10.1103/PhysRevB.105.115204