Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃

Haixuan Xu; Aleksandr V. Chernatynskiy; Donghwa Lee; Susan Sinnott; Venkatraman Gopalan; Volkmar Dierolf; Simon R. Phillpot

doi:10.1103/PhysRevB.82.184109

Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃

Haixuan Xu
, Aleksandr V. Chernatynskiy
, Donghwa Lee
, Susan Sinnott
, Venkatraman Gopalan
, Volkmar Dierolf
, Simon R. Phillpot

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The technologically important incorporation of extrinsic defects (Mg ²⁺ , Fe ²⁺ , Fe ³⁺ , Er ³⁺ , and Nd ³⁺ ) in LiNbO ₃ is investigated using density-functional theory combined with thermodynamic calculations. Defect energies, the charge compensation mechanisms, and charge transfer levels, are determined for congruent and stoichiometric compositions. In general, under congruent (Nb ₂ O ₅ -rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li ₂ O-rich) conditions, impurities occupy both lithium and niobium sites. The effects of the concentration of Mg on the dominant defect and site occupancy are analyzed. In addition, the thermal ionization energy and relative defect stability order for Fe ²⁺ and Fe ³⁺ are evaluated. The charge transfer levels of impurities with regard to the band structure, and their influences on the optical properties of the material are elucidated.

Original language	American English
Journal	Physical Review B: Condensed Matter and Materials Physics
Volume	82
DOIs	https://doi.org/10.1103/PhysRevB.82.184109
State	Published - Nov 1 2010

Disciplines

Physics

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title = "Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃",

abstract = " The technologically important incorporation of extrinsic defects (Mg 2+ , Fe 2+ , Fe 3+ , Er 3+ , and Nd 3+ ) in LiNbO 3 is investigated using density-functional theory combined with thermodynamic calculations. Defect energies, the charge compensation mechanisms, and charge transfer levels, are determined for congruent and stoichiometric compositions. In general, under congruent (Nb 2 O 5 -rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li 2 O-rich) conditions, impurities occupy both lithium and niobium sites. The effects of the concentration of Mg on the dominant defect and site occupancy are analyzed. In addition, the thermal ionization energy and relative defect stability order for Fe 2+ and Fe 3+ are evaluated. The charge transfer levels of impurities with regard to the band structure, and their influences on the optical properties of the material are elucidated.",

author = "Haixuan Xu and Chernatynskiy, \{Aleksandr V.\} and Donghwa Lee and Susan Sinnott and Venkatraman Gopalan and Volkmar Dierolf and Phillpot, \{Simon R.\}",

year = "2010",

month = nov,

day = "1",

doi = "10.1103/PhysRevB.82.184109",

language = "American English",

volume = "82",

journal = "Physical Review B: Condensed Matter and Materials Physics",

issn = "1550-235X",

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TY - JOUR

T1 - Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃

AU - Xu, Haixuan

AU - Chernatynskiy, Aleksandr V.

AU - Lee, Donghwa

AU - Sinnott, Susan

AU - Gopalan, Venkatraman

AU - Dierolf, Volkmar

AU - Phillpot, Simon R.

PY - 2010/11/1

Y1 - 2010/11/1

N2 - The technologically important incorporation of extrinsic defects (Mg 2+ , Fe 2+ , Fe 3+ , Er 3+ , and Nd 3+ ) in LiNbO 3 is investigated using density-functional theory combined with thermodynamic calculations. Defect energies, the charge compensation mechanisms, and charge transfer levels, are determined for congruent and stoichiometric compositions. In general, under congruent (Nb 2 O 5 -rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li 2 O-rich) conditions, impurities occupy both lithium and niobium sites. The effects of the concentration of Mg on the dominant defect and site occupancy are analyzed. In addition, the thermal ionization energy and relative defect stability order for Fe 2+ and Fe 3+ are evaluated. The charge transfer levels of impurities with regard to the band structure, and their influences on the optical properties of the material are elucidated.

AB - The technologically important incorporation of extrinsic defects (Mg 2+ , Fe 2+ , Fe 3+ , Er 3+ , and Nd 3+ ) in LiNbO 3 is investigated using density-functional theory combined with thermodynamic calculations. Defect energies, the charge compensation mechanisms, and charge transfer levels, are determined for congruent and stoichiometric compositions. In general, under congruent (Nb 2 O 5 -rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li 2 O-rich) conditions, impurities occupy both lithium and niobium sites. The effects of the concentration of Mg on the dominant defect and site occupancy are analyzed. In addition, the thermal ionization energy and relative defect stability order for Fe 2+ and Fe 3+ are evaluated. The charge transfer levels of impurities with regard to the band structure, and their influences on the optical properties of the material are elucidated.

UR - https://scholarsmine.mst.edu/phys_facwork/587

U2 - 10.1103/PhysRevB.82.184109

DO - 10.1103/PhysRevB.82.184109

M3 - Article

SN - 1550-235X

SN - 2469-9969

VL - 82

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

ER -

Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃

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