2-s2.0-85052321679

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[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2018 IOP Publishing Ltd.The structural, electronic, and magnetic properties of Sr0.75Y0.25CoO2.625 system are reported based on the density-functional calculation within the GGA + U method. The structural properties show that the CoO6 and the CoO4.5 sites show the elongation and the compression of Jahn-Teller distortions, respectively, in which more evident distortion at the CoO4.5 sites is shown. The distortions are strongly induced by the Y3+-doping-assisted oxygen vacancies and lifts the degeneracy of Co 3d and O 2p orbitals. The system shows the half-metallic ferromagnetic properties with a local ferrimagnetism at the CoO6 sites. The Co3+ ions exhibit mixed intermediate-high and low-high spin states at the CoO6 and the CoO4.5 sites, respectively. The principle of centroids of DOS peaks is then used to provide accurate energy positions of sub-Co 3d orbitals under the distortion. It is shown that the bonding level of the valence band comes from Co 3d at the CoO6 and the CoO4.5 sites hybridized with 8i-site O 2p x/2p y and 16m-site O 2p z orbitals, respectively, via σ bond, while π and σ∗ bonds between all-site O 2p and Co 3d orbitals are implied at the non-bonding and the anti-bonding levels. This study reports the essential properties to guide future experiments.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Crystal-field splitting,Density-functional study,Energy position,Ferromagnetic properties,Generalized gradient approximations,Half-metallic,Sigma bonds,Sr0.75Y0.25CoO2.625[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Crystal-field splitting,electronic properties,Generalized gradient approximation,Jahn-Teller distortion,magnetic properties,Sr0.75Y0.25CoO2.625[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/2053-1591/aad4e0[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]