Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 26: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge III (joint session O/CPP/DS/TT)

TT 26.6: 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)