First-principles study of microscopic properties of the Nb antisite in LiNbO3: Comparison to phenomenological polaron theory

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Through the first-principles local-density-approximation+Hubbard-U (LDA+U) electronic-structure calculation method, the microscopic properties of the Nb antisite (Nb-Li) and the electron-lattice interaction are investigated. The atomic structure is found to depend on the capture of electrons at the defect level, and especially when the defect level is occupied by two electrons, the NbLi undergoes a large-lattice-relaxation (LLR), accompanied with the formation of the deep level. The main driving force toward the LLR is suggested to be the orbital hybridization of the defect level state and the conduction-band state. As a result, the NbLi defect exhibits a negative-U property. Based on the computational results, several well-known light-induced phenomena in LiNbO3 and the polaron model are discussed.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2008-11
Language
English
Article Type
Article
Keywords

NONVOLATILE HOLOGRAPHIC STORAGE; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; LITHIUM-NIOBATE CRYSTALS; REDUCED UNDOPED LINBO3; AUGMENTED-WAVE METHOD; OPTICAL-PROPERTIES; INTRINSIC DEFECTS; SINGLE-CRYSTALS; BASIS-SET

Citation

PHYSICAL REVIEW B, v.78, no.18, pp.1324 - 1332

ISSN
1098-0121
DOI
10.1103/PhysRevB.78.184108
URI
http://hdl.handle.net/10203/228688
Appears in Collection
NT-Journal Papers(저널논문)
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