Ab initio lattice dynamics and thermochemistry of layered bismuth telluride (Bi2Te3)

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Alexander F ZurhelleRichard Dronskowski

Abstract

We present density-functional theory calculations of the lattice dynamics of bismuth telluride, yielding force constants, mean-square displacements and partial densities of phonon states which corroborate and complement previous nuclear inelastic scattering experiments. From these data, we derive an element- and energy-resolved view of the vibrational anharmonicity, quantified by the macroscopic Grüneisen parameter γ which results in 1.56. Finally, we calculate thermochemical properties in the quasiharmonic approximation, especially the heat capacity at constant pressure and the enthalpy of formation for bismuth telluride; the latter arrives at ΔHf (Bi2Te3)  =  -102 kJ mol(-1) at 298 K.

References

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Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jun 24, 2010·Angewandte Chemie·Ralf Peter StoffelRichard Dronskowski
May 6, 2011·Advanced Materials·Guang WangQi-Kun Xue
Jul 23, 2013·Journal of Computational Chemistry·Volker L DeringerRichard Dronskowski
Feb 11, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ralf P StoffelRichard Dronskowski
Aug 19, 2015·The Journal of Chemical Physics·Jonathan M SkeltonAron Walsh

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Citations

Dec 25, 2016·The Journal of Chemical Physics·Janine GeorgeRichard Dronskowski
Jul 26, 2017·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Lei LiuStefan Grimme
Apr 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Markus Guido HerrmannKaren Friese

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