Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate

Journal of Inorganic Materials

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Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate

FENG Shao-Xin; LI Bao-Hui; YANG Zhi; JIN Qing-Hua; GUO Zhen-Ya; DING Da-Tong

Deparment of Physics; Nankai University; Tianjin 300071; China

Received:2002-01-10 Revised:2002-03-04 Published:2003-03-20 Online:2003-03-20

Abstract

Abstract: The formation energies of point defects in lithium niobate crystals were calculated in terms of the inter-ionic potential parameters and shell model parameters, determined by empirical parameterization. The results show that Li Frenkel disorders are the intrinsic defects in stoichio-metric lithium niobate crystals and Li vacancy model is the dominant defect species in congruent lithium niobate crystals.

Key words: lithium niobate, formation energies of point defects, shell model, empirical calcula- tions

CLC Number:

O781

FENG Shao-Xin,LI Bao-Hui,YANG Zhi,JIN Qing-Hua,GUO Zhen-Ya,DING Da-Tong. Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate[J]. Journal of Inorganic Materials.

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Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate

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