Fig. 3: Phonon DOSs and calculated lattice thermal conductivity.

a Experimental dynamical structure factor, S(Q, E), measured with inelastic neutron scattering for the ZrNiSn sample with Ei = 66 meV. b Neutron-weighted phonon DOS of the ZrNiSn1-xSbx compounds with different carrier concentration n (cm−3). c Total and partial neutron-weighted phonon DOS for ZrNiSn obtained from first-principles calculations. d Calculated group velocities, ν, and e scattering rate, Γ, for ZrNiSn. f calculated energy-dependent lattice thermal conductivity for ZrNiSn at 300 K.