14 citations · 30 across the 9 of their papers we have counts for
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Novel K Rattling: A New Route to Thermoelectric Materials?
Elvis Shoko, Y. Okamoto, Gordon J Kearley +2
We have performed ab initio molecular dynamics (MD) simulations to study the alkali-metal dynamics in the Al-doped (KAl0.33W1.67O6 and RbAl0.33W1.67O6) and undoped (KW2O6 and RbW2O…
Novel Rattling of K Atoms in Aluminium-Doped Defect Pyrochlore Tungstate
Elvis Shoko, Gordon J Kearley, Vanessa K Peterson +5
Rattling dynamics have been identified as fundamental to superconductivity in defect pyrochlore osmates and aluminium vanadium intermetallics, as well as low thermal conductivity i…
Temperature Dependence of Alkali-Metal Rattling Dynamics in the β-Pyrochlores, AOs2O6 (A = K, Rb, Cs), from MD Simulation
Elvis Shoko, Vanessa K Peterson, Gordon J Kearley
We investigate the temperature response of the alkali-metal rattling modes in β-pyrochlores, AOs2O6 (A = K, Rb, Cs), from the results of ab initio molecular dynamics (MD) simulatio…
Towards a Mechanism of Rattler Coupling in the β-Pyrochlores AOs2O6 (A = K, Rb, Cs)
E. Shoko, V. K. Peterson, G. J. Kearley
We have applied ab initio molecular dynamics (MD) simulations to study metal-metal coupling on the alkali-metal sublattice in the β-pyrochlore osmates, AOs2O6 (A = K, Rb, Cs) at 30…