Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was...Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.展开更多
文摘Quantum chemistry calculations of La , Ca modified and pure PbTiO\-3 nanocrystals were carried out by means of the cluster model in DFT DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO 3 nanocrystal is changed into tetragonal phase, the interaction among Ti 3d , O 2p , and Pb 6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.
