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We present temperature dependent inelastic neutron scattering measurments,accompanied byab-initio calculations of phonon spectra and elastic propertiesas a function of pressure to understand anharmonicity of phonons and to studythe mechanism of negative thermal expansion and negative linear compressibilitybehaviour of ZnAu2(CN)4. The mechanism is identified in terms of specificanharmonic modes that involve bending of the Zn(CN)4-Au- Zn(CN)4 linkage. Thehigh-pressure phase transition at about 2 GPa is also investigated and found tobe related to softening of a phonon mode at the L-point at the Brillouin zoneboundary and its coupling with a zone-centre phonon and an M-point phonon inthe ambient pressure phase. Although the phase transition is primarily drivenby a L-point soft phonon mode, which usually leads to a second order transitionwith a 2 x 2 x 2 supercell, in the present case the structure is close to anelastic instability that leads to a weakly first order transition.

physical review. b./physical review. b

Anomalous Thermal Expansion, Negative Linear Compressibility and  High-Pressure Phase Transition in ZnAu2(CN)4: Neutron Inelastic Scattering  and Lattice Dynamics Studies