In-plane antiferromagnetism in NaxCoO2 induced by SbCo dopants
@article{Assadi2012InplaneAI,
title={In-plane antiferromagnetism in NaxCoO2 induced by SbCo dopants},
author={Mohammad Hussein Naseef Assadi and S. Li and Rongkun Zheng and Simon P. Ringer and Aibing Yu},
journal={arXiv: Materials Science},
year={2012}
}Through comprehensive density functional calculations, the structural, electronic and magnetic properties of both pristine and Sb doped NaxCoO2 (x = 1, 0.875 and 0.75) were investigated. Results demonstrate that Sb dopants substitute a Co within the complex NaxCoO2 lattice structure regardless of Na concentration (x). The Formation energy of SbCo dopant is 3.435 eV for x = 1, 1.805 eV for x = 0.875 and 1.150 eV for x = 0.75. Furthermore, Sb dopants induce in-plane antiferromagnetic coupling…
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