Determining effects of doping lithium nickel oxide with tungsten using Compton scattering

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Abstract
X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process.
Funding Information
  • LUT University (INERCOM)
  • JSPS KAKENHI (JP19K05519, 21KK0095, 22H02103)
  • Office of Naval Research through the Naval Research Laboratory Basic Research Program (N00014-23-1-2330)
  • Business Finland (44612/ 31/2020)

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