Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach

摘要: In the context of development NMR Fermi contact shift calculations for assisting structural characterization battery materials, we propose an accurate, efficient, and robust approach based on use all electron method. The full-potential linearized augmented plane wave method, as implemented in WIEN2k code, is coupled with hybrid functionals evaluation hyperfine field quantities. code uses autoadaptive basis set that highly accurate determination field. Furthermore implementation onsite version Hartree–Fock exchange offers possibility to functional schemes at no additional computational cost. this paper, shifts lithium are studied different classes paramagnetic materials present interest Li-ion batteries: olivine LiMPO4 (M = Mn, Fe, Co, Ni), anti-NASICON type Li3M2(PO4)3 Fe V), antifluorite-type Li6CoO4. Making of...