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Regensburg 2019 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 12: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge III (joint session O/CPP/DS/TT)

DS 12.6: Vortrag

Dienstag, 2. April 2019, 12:00–12:15, H9

Elastic and lattice-dynamical properties of titanium-based compounds — •Peter Weber, Pasquale Pavone, and Claudia Draxl — Humboldt-Univeristät zu Berlin, Physics Department and IRIS Adlershof, Germany

Titanium is the basic element of a variety of compounds with very different electronic, mechanical, and thermal properties. While, for instance, the rocksalt crystals TiC and TiN are well known for their hardness, allotropes of TiO2 show much softer elastic behaviour. In this work we present the results of an ab-initio investigation of the elastic and lattice-dynamical properties of these compounds under pressure. The elastic-constant tensor is calculated up to the third order. Pressure effects on the lattice-dynamical properties of these compounds are evaluated in terms of the mode Grüneisen parameter at the Brillouin zone center. The calculations are performed using density-functional theory as implemented in the full-potential all-electron software package T1lmttbnexciting [1]. Linear and nonlinear elastic constants are obtained using the T1lmttbnElaStic tool [2].
[1] A. Gulans et al., J. Phys.: Condens. Matter 26 (2014) 363202
[2] R. Golesorkhtabar et al., Comp. Phys. Commun. 184 1861 (2013)

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