DFT Study of Electronic, Optical, Thermoelectric, and Thermodynamic Properties of the HfO2 Material

In this study, our primary objective is to examine the effect of strain on the HfO2 compound, delving into its diverse array of physical attributes. Our investigation encompassed an exploration of its structural, electronic, optical, thermodynamic, and thermoelectric characteristics, both under tensile and compressive strain conditions. To undertake this research, we used the density functional theory (DFT) as implemented in the Wien2k software package. To pinpoint the exchange-correlation potential, we adopted the GGA-PBE (Perdew, Burke, and Ernzerhof) method. Our findings unequivocally establish that the HfO2 compound behaves as an insulator. Furthermore, we meticulously evaluated a wide spectrum of optical properties, encompassing electron energy loss, absorption coefficient, as well as the real and imaginary components of the dielectric tensors and optical conductivity. Additionally, we computed the Debye temperature and the Grüneisen parameter. In tandem with these investigations, we probed the electrical conductivity, Seebeck coefficient, and electronic conductivity. Notably, our results unveiled that the compound demonstrates p-type behavior, characterized by positive values for the Seebeck coefficient. These outcomes could be useful for the properties of the studied HfO2 compound.