First Principles Calculation of Electrode Material for Lithium Intercalation Batteries: TiS2 and LiTi2S4 Cubic Spinel Structures

Lithium intercalation effects on the V2O5 (001) surface

“…Several ab initio studies using DFT calculations [7][8][9][10] performed on a range of transition metal oxide cathodes suggest that the intercalated lithium is fully ionized and this charge is transferred to the transition metal centers and, to some degree, to the oxygen atoms. Braithwaite et al [11] studied also the electronic structure of Li x V 2 O 5 (x = 0.5, 1 and 2) and concluded from the charge density maps that the lithium is fully ionized.…”

Electric field gradient calculations forLixTiS2and comparison withLiBredow1, Heitjans2, Wilkening3 2004Phys. Rev. B956870View full textAdd to dashboardCite

“…16 Furthermore, the cubic spinel structures of TiS 2 and Li 0.5 TiS 2 were studied theoretically with first-principles methods based on density-functional theory (DFT). 17 The elements of the electric field gradient (EFG) tensor, V, are a sensitive measure of the local electronic structure in solids and molecular systems. Experimentally, the coupling of the electric field gradient and the quadrupole moment tensor, Q, of nuclei with spin quantum number I ജ 1 is accessible by nuclear magnetic resonance (NMR) techniques.…”

The Fundamentals and Advances of Solid‐State Electrochemistry: Intercalation (Insertion) and Deintercalation (Extraction) in Solid‐State Electrodes

“…In order to consider the contribution of electrons to the chemical potential of intercalation compounds, several groups have applied an ab initio or first principles calculation method to analyze the thermodynamics of lithium intercalation [37][38][39][40][41][42][43][44]. A typical ab initio (first principles) calculation for lithium intercalation consists of two steps: (i) energy calculation at 0 K to determine the ground states and relative energy difference between crystal structures; and (ii) the construction and calculation of a free energy model to determine the phase stability at non-zero temperature.…”

“…A typical ab initio (first principles) calculation for lithium intercalation consists of two steps: (i) energy calculation at 0 K to determine the ground states and relative energy difference between crystal structures; and (ii) the construction and calculation of a free energy model to determine the phase stability at non-zero temperature. Dahn et al [37], Ceder et al [38] and Benco et al [41] all reported that the electrode potentials of transition metal oxides could be very well predicted by this method. In addition, Ceder et al constructed (on a theoretical basis) the phase diagram of LiCoO 2 [40,42,43] and LiMn 2 O 4 [44] during lithium intercalation involving the order-disorder phase transition, again in a good agreement with experimental findings.…”