Theoretical calculation of electronic structure and chemical bonding in tetragonal phase KNbO_3

摘要

Electronic structure and chemical bonding in tetragonal KNbO_3 have been studied by first-principles calculations. The band gap is indirect and a value of 1.64 eV was determined. Chemical bonding feature shows that a significant hybridization between Nb 4d and O 2p states. The bonding between K and NbO_3 is mainly ionic nature while covalent nature was confirmed between Nb and O.