Stability and charge transfer levels of extrinsic defects in LiNbO3

被引：44

作者：

Xu, Haixuan ^{[1
]}

Chernatynskiy, Aleksandr ^{[1
]}

Lee, Donghwa ^{[1
]}

Sinnott, Susan B. ^{[1
]}

Gopalan, Venkatraman ^{[2
]}

Dierolf, Volkmar ^{[3
]}

Phillpot, Simon R. ^{[1
]}

机构：

[1] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[3] Lehigh Univ, Dept Phys, Bethlehem, PA 18015 USA

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 18期

基金：

美国国家科学基金会;

关键词：

DOPED LITHIUM-NIOBATE; WAVE-GUIDE LASER; SITE-SELECTIVE SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; RAY STANDING-WAVE; ELECTRONIC-STRUCTURE; LATTICE SITE; AB-INITIO; SINGLE-CRYSTALS;

D O I：

10.1103/PhysRevB.82.184109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The technologically important incorporation of extrinsic defects (Mg2+, Fe2+, Fe3+, Er3+, and Nd3+) in LiNbO3 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 (Nb2O5-rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li2O-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 Fe2+ and Fe3+ 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.

引用

页数：8