Quantum Chemical Investigation of Lanthanum Doping Effects in Tetragonal and Rhombohedral PZT Materials

Stashans A; Maldonado F

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Quantum Chemical Investigation of Lanthanum Doping Effects in Tetragonal and Rhombohedral PZT Materials

机译：四方和菱形PZT材料中镧掺杂效应的量子化学研究

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Structural and electronic properties of lead-zirconate-titanate (PZT) materials doped with a lanthanum (La) impurity are studied using a quantum-chemical approach based on the Hartree-Fock theory. Performed geometry optimization in the defective crystals shows that the atomic movements are predominantly outward with respect to the impurity position. It is found that the La impurity enhances a covalent character in the chemical bonding between the Ti and O atoms, as well as the Zr and O atoms situated in the neighborhood of the defect despite the fact that the La-O interaction remains purely ionic. The Occurrence of local energy levels within the band gap of the material is analyzed in light of the available experimental data on La concentration influence upon dielectric and piezoelectric properties in these crystals.

机译：运用基于Hartree-Fock理论的量子化学方法研究了掺杂有镧（La）杂质的锆钛酸铅（PZT）材料的结构和电子性能。对有缺陷的晶体进行的几何优化显示，原子运动相对于杂质位置主要向外。发现La杂质增强了Ti和O原子之间以及位于缺陷附近的Zr和O原子之间的化学键的共价特性，尽管事实上La-O相互作用仍然是纯离子的。根据有关La浓度对这些晶体的介电和压电性能的影响的可用实验数据，分析了材料带隙内局部能级的出现。

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《International Journal of Quantum Chemistry》 |2009年第7期|共8页
作者
Stashans A; Maldonado F;
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正文语种 eng
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PZT materials; La-doping; structure and electronic properties; Hartree-Fock method;

机译：PZT材料;La掺杂;结构和电子性能;Hartree-Fock方法;

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专利

1. Quantum Chemical Investigation of Lanthanum Doping Effects in Tetragonal and Rhombohedral PZT Materials [J] . Stashans A, Maldonado F International Journal of Quantum Chemistry . 2009,第7期

机译：四方和菱形PZT材料中镧掺杂效应的量子化学研究
2. Phase structure and electrical properties of xPZN-(1-x)PZT piezoceramics near the tetragonal/rhombohedral phase boundary [J] . Li Hai-Long, Zhang Ying, Zhou Jia-Jun, CERAMICS INTERNATIONAL . 2015,第3aPta2期

机译：xPZN-（1-x）PZT压电陶瓷在四方/菱面体相边界附近的相结构和电性能
3. Contribution to the study of the coexistence of phases tetragonal-rhombohedral in ceramic type PZT and general form: Pb [ZrxTi0,95-x(Mo1/3In2/3)0.05]O3 [J] . M. Abbaa, Z. Necira, N. Abdessalem, EPJ Web of Conferences . 2012,第5期

机译：对PZT型陶瓷和一般形式的四方-菱面体相共存的研究的贡献：Pb [ZrxTi0,95-x（Mo1 / 3In2 / 3）0.05] O3
4. Quantum Chemical Predictions on Alkaline-Earth Doped Graphene: A Density Functional Theory (DFT) Based Investigation for a Novel Class of Carbon-Based Two-Dimensional Nanomaterials Toward Electrochemical, Catalytic and Electronic Applications [C] . A. C. F. Serraon, A. A. B. Padama, J. A. D. Del Rosario, Meeting of the Electrochemical Society . 2017

机译：碱土掺杂石墨烯的量子化学预测：基于密度泛函理论（DFT）对电化学，催化和电子应用碳基二维纳米材料类别的研究
5. Defect equilibria and chemical expansion in undoped and doped ceria and strontium doped lanthanum cobalt iron oxide oxygen conducting materials and their applications in solid-state electrochemical cells. [D] . Bishop, Sean R. 2009

机译：未掺杂和掺杂的二氧化铈和锶掺杂的镧钴氧化铁钴氧导电材料中的缺陷平衡和化学膨胀及其在固态电化学电池中的应用。
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7. In-situ structural investigations of ferroelasticity in soft and hard rhombohedral and tetragonal PZT [O] . Morozov Maxim, Einarsrud Mari-Ann, Tolchard Julian R., 2016

机译：软，硬菱形和四方PZT中铁弹性的原位结构研究
8. Chemically prepared PZT films doped with niobium. [R] . Tuttle, B. A., Doughty, D. H., Schwartz, R., 1989

机译：化学制备的掺杂铌的pZT薄膜。

Quantum Chemical Investigation of Lanthanum Doping Effects in Tetragonal and Rhombohedral PZT Materials

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