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Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for theirexceptional thermoelectric properties and strongly anharmonic lattice dynamics.Although PbTe has received the most attention, PbSe has a lower thermalconductivity despite being stiffer, a trend that prior first-principlescalculations have not reproduced. Here, we use ab-initio calculations thatexplicitly account for strong anharmonicity to identify the origin of this lowthermal conductivity as an anomalously large anharmonic interaction, exceedingin strength that in PbTe, between the transverse optic and longitudinalacoustic branches. The strong anharmonicity is reflected in the strikingobservation of an intrinsic localized mode that forms in the acousticfrequencies. Our work shows the deep insights into thermal phonons that can beobtained from ab-initio calculations that are not confined to the weak limit ofanharmonicity.

Intrinsic localized mode and low thermal conductivity of PbSe