Applied Chemistry Today2981-2437113820160320Structural, electronic and vibrational properties of BaHfO3 compound in cubic phase based on first principles calculationsStructural, electronic and vibrational properties of BaHfO3 compound in cubic phase based on first principles calculations3550274910.22075/chem.2016.2749FAHeidarali ShafiegolMorteza Fazelzadehگروه فیزیک، دانشکده علوم، دانشگاه سیستان و بلوچستان، زاهدان، ایرانJournal Article20150609In this research, structural, electronic and vibrational properties of cubic BaHfO3 are investigated by using pseudopotential method, within the framework of density functional theory (DFT) and with two local density approximation (LDA) and generalized-gradient approximation (GGA). Implementation of calculations in quantum-espresso package shows that the band structure of BaHfO3 including a direct band gap of 3.67 eV and 3.88 eV at G point (center of reciprocal lattice) for LDA and GGA respectively which valence electrons of Ba atom play the most important role at the lowest bands and those of O atom at the top of the valence band and also, those of Hf atom at the bottom of the conduction band. Also, from the study of charge density contours is deduced that the bond formed between Ba and O atoms has ionic character, whereas the bond between Hf and O atoms has ionic-covalent character. The vibrational spectrum of BaHfO3 shows that the number of the vibrational bands at the range of 0-400 cm-1 is more than those of higher frequencies, and also, the most frequency degeneracies are devoted to G, R and M points which modes with the higher frequencies play the most important role in the optical behavior of crystal. Cubic symmetry of structure casing to be diagonalized dielectric (4.482) and polarization (22.392) tensors which are the dynamic response of material to external fields applied. The difference between the Born effective charge of atoms participated (in compound) and those nominal ionic values confirms the results of the charge density calculations (based on the ionic-covalent character of BaHfO3).In this research, structural, electronic and vibrational properties of cubic BaHfO3 are investigated by using pseudopotential method, within the framework of density functional theory (DFT) and with two local density approximation (LDA) and generalized-gradient approximation (GGA). Implementation of calculations in quantum-espresso package shows that the band structure of BaHfO3 including a direct band gap of 3.67 eV and 3.88 eV at G point (center of reciprocal lattice) for LDA and GGA respectively which valence electrons of Ba atom play the most important role at the lowest bands and those of O atom at the top of the valence band and also, those of Hf atom at the bottom of the conduction band. Also, from the study of charge density contours is deduced that the bond formed between Ba and O atoms has ionic character, whereas the bond between Hf and O atoms has ionic-covalent character. The vibrational spectrum of BaHfO3 shows that the number of the vibrational bands at the range of 0-400 cm-1 is more than those of higher frequencies, and also, the most frequency degeneracies are devoted to G, R and M points which modes with the higher frequencies play the most important role in the optical behavior of crystal. Cubic symmetry of structure casing to be diagonalized dielectric (4.482) and polarization (22.392) tensors which are the dynamic response of material to external fields applied. The difference between the Born effective charge of atoms participated (in compound) and those nominal ionic values confirms the results of the charge density calculations (based on the ionic-covalent character of BaHfO3).https://chemistry.semnan.ac.ir/article_2749_59e89a7298a242ee56817cebacc3ad77.pdf