Electron transfer effect in BaTiO3 and CaTiO3 due to Nb-doping

Patiño, Edgar J.; Erazo, Franklin; Stashans, Arvids

doi:10.1016/s0167-577x(01)00250-6

Cited by 14 publications

(3 citation statements)

References 12 publications

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“…the creation of the Ti 3þ ion, is in accordance with experimental data [41], where the conduction band electrons were identified by direct EPR measurements. Surprisingly, similar results were also obtained in the Nb-doped orthorhombic phase of calcium titanate [19,42]. In CaTiO 3 , it was found that conduction electrons occur after Nb-impurity doping and the lattice relaxation resembles that due to the JT effect.…”

supporting

confidence: 72%

Structural and electronic effects of an Nb impurity in PZT crystals

Serrano¹,

Celi²,

Stashans³

2007

Philosophical Magazine

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Structural and electronic properties of technologically important lead-zirconate-titanate (PZT) crystals produced by Nb-doping are reported. The results are obtained using semi-empirical quantum-chemical simulations applied to a tetragonal PbZr 0.53 Ti 0.47 O 3 monocrystal, i.e. the morphotropic phase boundary of the PZT. The proposed concentration of Nb impurity is 1.5%, which, according to some experimental data, gives better piezoelectric properties of the material at this concentration. Analysis of the displacements of atoms surrounding the defect, changes in atomic charges and electronic properties explaining the augmentation of electric conductivity are given in light of the available experimental data. The results suggest the occurrence of free electrons in the conduction band of the material. The former observation might explain the formation of conducting Jahn-Teller (JT) electron polarons previously found in the other titanates.

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supporting

confidence: 72%

Structural and electronic effects of an Nb impurity in PZT crystals

Serrano¹,

Celi²,

Stashans³

2007

Philosophical Magazine

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“…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].…”

Section: Basic Methodologymentioning

confidence: 99%

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

Stashans

Maldonado

2007

Physica B: Condensed Matter

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“…The electrical properties of basic ferroelectric materials such as BaTiO 3 are commonly enhanced by additive doping strategies [2][3][4]. A chief effect of many doping strategies is the development of relaxor ferroelectric behavior, where a dispersed ferroelectric phase transition occurring over a broad temperature range is obtained instead of a single sharp phase transition at the Curie point.…”

Section: Introductionmentioning

confidence: 99%