A quantum-chemical study of polar SrTiO3() surface and oxygen-vacancy defects therein

A quantum mechanical study of La-doped Pb(Zr,Ti)O3

“…SrTiO 3 , BaTiO 3 and CaTiO 3 containing diverse point defects. Some examples include La-, Na-and Nb-doped SrTiO 3 [24][25][26][27], La-, Nb-, Al-and Sc-modified BaTiO 3 [28][29][30][31], La-and Nb-doped CaTiO 3 [32][33][34] and different electronic defects in titanates [35][36][37][38][39][40].…”

Comparative study of polar perovskite surfaces

“…However, we are familiar with no experimental estimates of the surface relaxation for the ABO 3 polar (1 1 0) surfaces, which could be compared with calculations. To our knowledge, only a few semiempirical quantum mechanical calculations [18][19][20] exist so far for the (1 1 0) perovskite surfaces. We performed recently SM calculations of the atomic relaxation for the polar (1 1 0) surfaces of STO, BTO [11] and KNbO 3 [21].…”

X-ray probe of the polar nanoregions in the relaxor ferroelectric 0.72Pb(Mg1∕3Nb2∕3)O3–0.28PbTiO3

“…At 643 K, the white regions have almost vanished, and only a few bright spots are left, indicating an obvious weakening of the spontaneous PNR near the Burns temperature. 11 However, their influence on the diffraction patterns are believed to be negligible because our results are dominated by the bulk contribution ͑70 m thick-ness͒, whereas the surface contribution ͑20 nm͒ should be negligibly small. X-ray results are shown in Fig.…”