2008/08/22 by A. Romero, A. H. Romero, M. Cardona +6 · 58 citations
Engineering · Materials Science · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Advanced Thermoelectric Materials and Devices #Chalcogenide Semiconductor Thin Films #Condensed matter physics #Lattice (music) #Materials science #Physics #Quantum mechanics #Spin–orbit interaction #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.78.224302
published in Physical Review B 78(22) (American Physical Society) · 25 pages, 12 Figures, 1 table, submitted to PRB
arxiv created 2008/08/22 · openalex publication_date 2008/12/02 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
During the past five years the low-temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest is its dependence on isotopic masses and the effect of spin-orbit coupling in ab initio calculations. Here we concentrate on the lead chalcogenides PbS, PbSe, and PbTe. These materials, with rock salt structure, have different natural isotopes for both cations and anions; a fact that allows a systematic experimental and theoretical study of isotopic effects, e.g., on the specific heat. Also, the large spin-orbit splitting of the 6p electrons of Pb and the 5p of Te, using a computer code which includes spin-orbit interaction, allows an investigation of the effect of this interaction on the phonon-dispersion relations and the temperature dependence of the specific heat, and on the lattice parameter. It is shown that agreement between measurements and calculations significantly improves when spin-orbit interaction is included.