Akademik Veri Yönetim Sistemi
Sunum, ss.136, 2025
In this study, the elastic, piezoelectric, dynamic and thermodynamic properties of the ferroelectric
SrHfO3 crystal were investigated using density functional theory (DFT). The calculations were
performed using the ABINIT package program within the framework of the generalized gradient
approximation (GGA). First, the components of the elastic stiffness tensor (Cij) for the ferroelectric
SrHfO3 crystal were calculated. Many mechanical parameters such as bulk modulus, shear modulus,
Young modulus and Poisson's ratio were obtained using the components of the calculated elastic
stiffness tensor. In addition, the Pugh ratio and Cauchy pressure were evaluated, and the brittleness or
ductility character of the material was determined. The ferroelectric SrHfO3 crystal also exhibits
piezoelectric properties. The components of the piezoelectric tensor (dij) were calculated for the SrHfO3
crystal. As a dynamic property, the phonon distribution of SrHfO3 and the phonon density of states
(PDOS) were calculated accordingly. Finally, in thermodynamic properties, thermodynamic parameters
such as temperature dependent heat capacity, entropy, enthalpy and free energy were calculated. Also,
parameters such as thermal expansion coefficient and Debye temperature were obtained. This study
provides a comprehensive understanding of the elastic, dynamic and thermodynamic properties of
ferroelectric SrHfO3 crystal and may be of interest to evaluate the potential of the material in structural,
mechanical and thermal applications due to its ferroelectric and piezoelectric properties.