Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects

Abstract

During the past five years the low temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest has been 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 allows, using a computer code which includes spin-orbit interaction, 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.

arXiv comment25 pages, 12 Figures, 1 table, submitted to PRB

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• Heat capacity of $\alpha$-GaN: Isotope Effects
• Heat Capacity of PbS: Isotope Effects
• Temperature-dependent Raman scattering of natural and isotopically substituted PbS
• Noise in an SSET-resonator driven by an external field

Cited by in corpus (11)

• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• Liquid-like thermal conduction in a crystalline solid
• Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
• A first-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe
• Lattice Dynamics and Specific Heat of $\alpha$ - GeTe: a theoretical and experimental study
• Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure)
• Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides
• Temperature effects on the electronic band structure of PbTe from first principles
• Electronic and phononic properties of cinnabar: ab initio calculations and some experimental results
• Vibrational and Thermal Properties of ZnX (X=Se, Te): Density Functional Theory (LDA and GGA) versus Experiment
• Electronic and phononic properties of the chalcopyrite CuGaS2