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The empty perovskite ScF3 exhibits negative thermal expansion up to 1100 K.We demonstrate that ab-initio calculations of temperature-dependent effectivephonon spectra allow to quantitatively describe the behavior of this compoundand the suppression of negative thermal expansion. Based on this result, wepredict an anomalous temperature dependence of the thermal conductivity andinterpret it as a general feature of the perovskite class. Finally, we commenton the fact that the suppression of negative thermal expansion at such a hightemperature is beyond the reach of the quasi-harmonic approximation and wediscuss this suppression based on the temperature-dependence of the modeGr\"uneisen parameters.

Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3