Structural and electronic properties of LiMnO2 doped with transition metals: A first-principles study
2021 ◽
Vol 2145
(1)
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pp. 012035
Keyword(s):
Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.
2017 ◽
Vol 22
(1)
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pp. 41-50
2016 ◽
Vol 4
(38)
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pp. 8947-8952
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2013 ◽
Vol 117
(47)
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pp. 25077-25089
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2014 ◽
Vol 510
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pp. 33-38
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2016 ◽
Vol 3
(2)
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pp. 157-164
Keyword(s):
2012 ◽
Vol 717-720
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pp. 205-210
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