Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides

作者：Kilian Ondrej^*; Allan Guy; Wirtz Ludger

来源：Physical Review B, 2009, 80(24): 245208.

DOI：10.1103/PhysRevB.80.245208

• ab initio calculations
• energy gap
• IV-VI semiconductors
• lead compounds
• phonon dispersion relations

We present ab initio phonon dispersion relations for the three lead chalcogenides PbS, PbSe, and PbTe. The acoustic branches are in very good agreement with inelastic neutron-scattering data and calculations of the specific heat give good agreement with experimental data. The pronounced minimum of the transverse-optical branch at Gamma due to the near ferroelectricity of the lead chalcogenides is qualitatively reproduced. In addition, we find a pronounced dip in the longitudinal-optical branch at Gamma. This dip was previously explained as the effect of "free carriers" (due to the presence of impurities). The calculations demonstrate that it persists also in the case of pure lead chalcogenides. We explain the dip as a "near Kohn anomaly" which is associated with the small electronic band gap at the high-symmetry point L.

• 出版日期2009-12