Structural and electronic properties of cubic KNbO3 (001) surfaces: A first-principles study

Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

“…These results are in good qualitative agreement with other Ab initio calculations dealing with ABO 3 (001) surfaces. [11][12][13][14][26][27][28][29][30] In addition, the shrinkage in the interlayer distance, Dd 1-2 , of the SnO 2 -terminated surface is larger than that of the BaO-terminated surface, which disagrees with what happens in the case of the (001) surface. Moreover, it is shown that the amplitude of the surface rumpling on the SnO 2 -terminated surface of 3.742% is slightly larger than that of 3.348% for the BaO-terminated surface, …”

“…This finding is in good agreement with KNbO 3 (001) surface calculations. 14 For both BaO-and SnO 2 -termination cases, we find that the upper-layer Ba and Sn atoms move inward, whereas the upper-layer O atoms move outward from the surface. Wang et al 13 have reported that the first-layer cation atoms relax inward and the oxygen atoms relax outward for both TiO 2 -and CaO-terminated CaTiO 3 (001) surfaces.…”

“…The same qualitative narrowing of the band gap has also been found in other perovskite surface calculations, such as for KNbO 3 and CaTiO 3 . 13,14 The partial densities of states of the BaO-and SnO 2 -terminated BaSnO 3 surfaces are illustrated in Fig. 3a and b.…”

“…Wang et al 13 studied CaTiO 3 (001) surfaces by means of first-principles density functional theory, and found that the surface rumpling is much larger for the CaO-terminated (001) surface than that of the TiO 2 -terminated (001) surface, with equal surface energy values for both surface terminations. Luo et al 14 However, these studies do not offer any ideas about the structural nature of BaSnO 3 (001) surfaces. In this regard, our study is focused on BaSnO 3 (001) surfaces as important materials in the high technology as mentioned above.…”

Ab initio Calculations of YAlO3 and ABO3 Perovskite (001), (011) and (111) Surfaces, Interfaces and Defects

“…CaTiO 3 (CTO), SrTiO 3 (STO), PbTiO 3 (PTO), BaTiO 3 (BTO), SrZrO 3 (SZO) and PbZrO 3 (PZO) materials are so-called ABO 3 perovskites, and they have a large amount of technologically important applications, such as, for example, capacitors, actuators, and charge storage devices, and many others [8], for which the surface quality and structure are essential. This is the main reason, why in the last twenty-five years ABO 3 perovskite (001) surfaces were worldwide intensively explored both experimentally and theoretically [9][10][11][12][13][14][15][16][17][18][19][20][21]. At the ab initio level, it is much more difficult to calculate the ABO 3 perovskite very complex, charged and polar (011) [11][12][13][21][22][23][24][25][26] and (111) surfaces [27][28][29][30][31], than the neutral (001) surfaces [9][10][11][12][13][14][15][16][17][18][19][20][21].…”