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• W1135302571 endingPage "980" @default.
• W1135302571 startingPage "973" @default.
• W1135302571 abstract "We have systematically assessed the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La2/3Sr1/3MnO3 via first-principles calculations using the bare GGA as well as the GGA + U formalism. The on-site Coulombic repulsion parameter U for Mn 3d orbital in the latter has been determined by the linear response theory. It is revealed that the introduction of the vacancy defects causes prominent structural changes in the microenvironment of a defect including the distortions of MnO6 octahedra. In contrast to the general notion, the GGA + U formalism is found to yield significantly more prominent structural changes than the bare GGA method. The octahedral distortion leads to a strengthening or weakening of the hybridization between Mn 3d and O 2p orbitals depending upon an increase or decrease, respectively, in the Mn–O distances as compared to the pristine system. The magnetic moments of the Mn atoms located in three typical sites of the vacancy-containing supercell are all larger than those in the pristine system. This enhancement for the Mn atoms located in the first- and third-nearest neighboring MnO6 octahedra of the vacancy defect originates from the electron transfer from 4s/3p to 3d orbitals. On the other hand, for the Mn atom located in the first-nearest neighboring site of the vacancy it is attributed to the increased total number of electrons in 3d orbitals due to the absence of one Mn–O bond. Furthermore, we have characterized the O-vacancy defect as a hole-type defect that forms a negative charge center, attracting electrons." @default.
• W1135302571 created "2016-06-24" @default.
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• W1135302571 date "2015-11-01" @default.
• W1135302571 modified "2023-09-27" @default.
• W1135302571 title "A first-principles study of oxygen vacancy induced changes in structural, electronic and magnetic properties of La2/3Sr1/3MnO3" @default.
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• W1135302571 doi "https://doi.org/10.1016/j.jallcom.2015.07.112" @default.
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