The primary pyroelectric transition temperature of wurtzite nitrides (AlN, GaN and InN) has been explored theoretically from their thermal properties. The spontaneous and piezoelectric polarization modifies the thermal conductivity of nitrides. The thermal conductivity [Formula: see text] as a function of temperature including and excluding the polarization mechanism predicts a transition temperature [Formula: see text] between primary and secondary pyroelectric effects. Below [Formula: see text], thermal conductivity including polarization field [Formula: see text] is lesser than thermal conductivity excluding polarization field [Formula: see text]. This is due to negative thermal expansion in binary nitrides below [Formula: see text]; however, above [Formula: see text], [Formula: see text]. [Formula: see text] is significantly contributed by piezoelectric polarization above [Formula: see text] due to thermal expansion which is the reason for the secondary pyroelectric effect. The transition temperature [Formula: see text] for AlN, GaN and InN has been predicted as 100 K, 70 K and 60 K, respectively, which fit well with the prior literature studies. This report proposes that thermal properties’ study can reveal the role of acoustic phonons in pyroelectricity.
Negative thermal expansion in cubic ZrW2O8: Role of phonons in the entire Brillouin zone fromab initiocalculations
