Magnetic and electronic properties of the ferroelectric-photovoltaic ordered double perovskiteCaMnTi2O6investigated by x-ray absorption spectroscopies

First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides

“…Comparison of the experimental and DFT‐relaxed structures showed that a decrease of 0.14 Å in the distance of the planar Mn−O bond leads to the band gap change of 1.2 eV between the two structures. The shorter planar Mn−O distances in the DFT‐relaxed structure is due to the tendency of DFT to overestimation the TiO 6 octahedral rotation angles that has been previously observed in other ferroelectric perovskites . However, Gou et al .…”

Route to tunable room temperature electric polarization in SrTiO3–CoFe2O4 heterostructures

“…In our simulations, we have used U pd À U dd = 2 eV and D = 3 eV, which are values compatible with those reported for similar materials. 34,38 Furthermore, one has to introduce the hopping integral parameters T i to describe the probability of an electron being transferred from O to Ti. In a tetragonal environment, four parameters must be introduced, T b1 , T a1 , T b2 , T e referring to the hopping into d x 2 Ày 2, d z 2, d xy and d xz (d yz ) orbitals, respectively.…”

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

“…It is also being investigated as a Pb-and Bi-free photovoltaic material. [19][20][21][22] The ferroelectricity of CaMnTi 2 O 6 also provides insight into the energetic effects of structural distortions beyond the tilting of the octahedra.…”