First-principles Calculation of the Geometric Configuration,Energies and Electronic Structures of Potassium Hexatitanate Whisker

The geometric configuration,energies and electronic structures of monoclinic potassium hexatitanate(K2Ti6O13) were investigated systematically by first-principle calculation method based on density functional theory.It is found that the crystal primitive cell parameters including lattice constants and atomic positions calculated here are in good agreement with the experimental data.The calculation results of formation heat and cohesive energy reveal that K2Ti6O13 exhibits high structural stability.Further analysis of the electronic structures shows that the potassium hexatitanate is wide-band semiconductor.Within K2Ti6O13 crystal,the Ti-O bonding interactions are stronger than that of K-O,while no apparent K-Ti bonding interactions can be observed.The structural stability of K2Ti6O13 is closely depended on covalent bond interactions between Ti(d) and O(p) orbits.