Large-scale computer modelling of Li impurities in KTaO3 and K1–xLixTa1–yNbyO3 perovskite solid solutions

Crystal Engineering Pub Date : 2002-09-01 DOI:10.1016/S1463-0184(02)00033-3

R.I. Eglitis, V.A. Trepakov, S.E. Kapphan, G. Borstel

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Abstract

The magnitudes of off-center Li displacements and the relaxation energies related to reorientation of Li are calculated in ABO₃ perovskites using the semi-empirical Hartree-Fock-based method of the Intermediate Neglect of Differential Overlap (INDO). The spatial extent of a lattice relaxation around Li impurities and contributions from different neighbours to the relaxation energy are discussed. We have applied the INDO method for the study of interaction between Li impurities in KTaO₃. The Li-Li interaction energy as a function of the Li-Li distance and orientation are calculated, including the lattice relaxation around Li-Li impurities. According to our calculations, the Li-Li interaction energies are smaller and less long-range than those estimated from earlier shell model calculations. Lastly, we discuss theoretical modelling of KTaO₃ perovskites with a small amount of Li and simultaneously diluted by Nb (K_1–xLi_xTa_yNb_1–yO₃, KLTN).

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KTaO3和K1-xLixTa1-yNbyO3钙钛矿固溶体中Li杂质的大规模计算机模拟

利用基于半经验hartree - fock的微分重叠中间忽略法(INDO)计算了ABO3钙钛矿中偏离中心的Li位移大小和与Li重定向相关的弛豫能。讨论了Li杂质周围晶格弛豫的空间范围以及不同邻域对弛豫能的贡献。我们应用INDO方法研究了KTaO3中Li杂质之间的相互作用。计算了Li-Li相互作用能作为Li-Li距离和取向的函数，包括Li-Li杂质周围的晶格弛豫。根据我们的计算，Li-Li相互作用能比早期壳层模型计算估计的能量更小，距离更短。最后，我们讨论了少量Li同时被Nb (K1-xLixTayNb1-yO3, KLTN)稀释的KTaO3钙钛矿的理论模型。

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Crystal Engineering

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