First-principle investigation on stability of Co-doped spinel λ-Mn4−xCoxO8

  title={First-principle investigation on stability of Co-doped spinel $\lambda$-Mn4−xCoxO8},
  author={Huang Ke-long and Chen Chun’an and Liu Su-qin and Luo Qiong and Liu Zhi-guo},
  journal={Journal of Central South University of Technology},
The mechanism of stability of Co-doped spinel λ-MnO2 that is referred to as spinel LixMn2O4 (x=0) was studied by using the first-principle calculation method. The total energy and formation enthalpy can be decreased remarkably due to the Co substation, resulting in a more stable structure of λ-MnxCr2−xO4. The bond order and DOS analysis were given in detail to explain the nature of stability improvement. The calculated results show that as the content of Co dopant increases, the bond order of… Expand
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