First-principles study of the structural, elastic and electronic properties of HfTaO3N

HfTaO3N is an important material in the future industrial applications. However, there are no data in the literature about these analysis. In this paper, structural parameters, elastic, electronic and bonding properties of HfTaO3N have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). These properties of HfTaO3N have been firstly theoretically predicted, which await experimental confirmation.