6 citations · 9 across the 4 of their papers we have counts for
7 papers
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…
A Consistent Picture of Charge Distribution in Reduced Ceria Phases
E. Shoko, M. F. Smith, Ross H. McKenzie
We consider the implications of the bond valence model (BVM) description of charge distribution in reduced ceria phases (CeO)\cite{Shoko2009,Shoko2009b} to the models used…
Charge Distribution Near Oxygen Vacancies in Reduced Ceria
E. Shoko, M. F. Smith, Ross H. McKenzie
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importanc…