Quantum chemical modelling of Al-doped PZT crystals

Serrano, Sheyla; Celi, Alberto; Stashans, Arvids

doi:10.1504/ijnt.2006.011176

Cited by 6 publications

(4 citation statements)

References 26 publications

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“…It is worth mentioning that the current method has been applied before successfully to study different Pb-containing crystals. Some examples include investigation of the PbTiO 3 and PZT systems [12,[14][15][16][17] as well as numerous studies of impurity doping such as Al- [18], La- [19] and Nb-doped [20] PZT crystals and H-doped PbTiO 3 crystals [21].…”

Section: Outline Of the Computation Methodsmentioning

confidence: 99%

Effects of Nb impurity on orthorhombic PbZrO₃crystals

Rivera¹,

Stashans²

2008

Phys. Scr.

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A study of Nb doping in lead zirconate (PbZrO 3 ) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations.

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Section: Outline Of the Computation Methodsmentioning

confidence: 99%

Effects of Nb impurity on orthorhombic PbZrO₃crystals

Rivera¹,

Stashans²

2008

Phys. Scr.

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“…12. It is worth noting that our method has been used successfully so far to study pure PbTiO 3 crystal 12 considering both cubic and tetragonal lattices as well as PbTiO 3 containing oxygen‐vacancy defects 13, 14 and PZT crystals 12, 15–17.…”

Section: Computational Detailsmentioning

confidence: 95%

H‐doped PbTiO₃: Structure and electronic properties

Stashans

Rivera

2006

Int J of Quantum Chemistry

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ABSTRACT:The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO 3 crystal have been studied using an advanced quantum chemical computer code developed for the modeling of crystals. The inserted H atom was found to bind to one of the O atoms and to form the hydroxyl, OOH group, with the interatomic distance equal to 0.93 Å and 1.00 Å for the hydroxyls containing O atom in the dimerized and nondimerized TiOOOTi chains, respectively. Atomic displacements in the vicinity of OOH complex are calculated and analyzed in relation to the H-produced changes upon the atomic charges in defective region. The role of H impurity on the ferroelectric polarization in the tetragonal PbTiO 3 is discussed in terms of the results obtained in our research and those presented in the other studies on this subject.

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“…[1][2][3][4] PZT possesses superior ferroelectric and piezoelectric properties arisen near the morphotropic phase boundary (MPB) which lies between tetragonal and rhombohedral phases, PbZr 0.53 Ti 0.47 O 3 . [5][6][7][8] There are quite a lot of studies for fabricating PZT thin films by various deposition methods such as pulsed laser deposition (PLD) [9][10] , sputtering, chemical vapor deposition (CVD) 11) , and chemical solution deposition (CSD). [12][13] Among these processes, CSD method utilized in the present study has several advantages over the other methods, such as the good homogeneity, low cost, precise control of the composition, relatively low processing temperature, and easy film deposition on large-scale substrates by spin coating.…”

Section: Introductionmentioning

confidence: 99%

TEM Study for Self-Orientated LaNiO<sub>3</sub> Film along [100]

Sakamoto

Ozawa

Murakoshi

et al. 2013

KEM

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LaNiO3 (LNO) is known as a candidate for oxide electrodes with perovskite type crystal structure which is suitable for lattice matching with conventional perovskite ferroelectrics, Pb (Zr,Ti)O3 (PZT), BaTiO3 (BTO), etc. We have been investigating thermal expansion effects of the LNO film with PZT/LNO/Si and BTO/LNO/Si structures, where ferroelectric and piezoelectric properties are enhanced by a compressive thermals stress impressed from the LNO layer to the ferrelectric films. The ferroelectric films also shows high [00 orientation owing to [100] orientation of the LNO film. In the present study, further investigation of the LNO films prepared on Si substrates by CSD method is made by transmission electron microscopy (TEM) in order to understand self-orientation along [100] perpendicular to the film plane which effectively leads orientation of PZT films prepared on the LNO film. The results obviously indicates that the 1 layer deposited LNO film has almost no orientation, whereas it shows tendency of orientation of [100] perpendicular to the film plane when the layer number increased.

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Quantum chemical modelling of Al-doped PZT crystals

Cited by 6 publications

References 26 publications

Effects of Nb impurity on orthorhombic PbZrO₃crystals

Effects of Nb impurity on orthorhombic PbZrO₃crystals

H‐doped PbTiO₃: Structure and electronic properties

TEM Study for Self-Orientated LaNiO<sub>3</sub> Film along [100]

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Quantum chemical modelling of Al-doped PZT crystals

Cited by 6 publications

References 26 publications

Effects of Nb impurity on orthorhombic PbZrO3crystals

Effects of Nb impurity on orthorhombic PbZrO3crystals

H‐doped PbTiO3: Structure and electronic properties

TEM Study for Self-Orientated LaNiO<sub>3</sub> Film along [100]

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Effects of Nb impurity on orthorhombic PbZrO₃crystals

Effects of Nb impurity on orthorhombic PbZrO₃crystals

H‐doped PbTiO₃: Structure and electronic properties