Negative Thermal Expansion in cubic ZrW2O8: Role of Phonons in Entire Brillouin Zone From ab-inito Calculations

M. K. Gupta, R. Mittal, S. L. Chaplot

We report ab-inito density functional theory calculation of phonons in cubic phase of ZrW2O8 in the entire Brillouin zone and identify specific anharmonic phonons that are responsi…