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
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页数:8
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共 91 条
[71]   OPTICAL-ABSORPTION EDGE OF LINBO3 [J].
REDFIELD, D ;
BURKE, WJ .
JOURNAL OF APPLIED PHYSICS, 1974, 45 (10) :4566-4571
[72]   Composition, structure, and stability of RuO2(110) as a function of oxygen pressure -: art. no. 035406 [J].
Reuter, K ;
Scheffler, M .
PHYSICAL REVIEW B, 2002, 65 (03) :1-11
[73]   Ab initio study of the (0001) surfaces of hematite and chromia:: Influence of strong electronic correlations -: art. no. 125426 [J].
Rohrbach, A ;
Hafner, J ;
Kresse, G .
PHYSICAL REVIEW B, 2004, 70 (12) :125426-1
[74]   First-principles calculation of the structure and magnetic phases of hematite [J].
Rollmann, G ;
Rohrbach, A ;
Entel, P ;
Hafner, J .
PHYSICAL REVIEW B, 2004, 69 (16) :165107-1
[75]   THE SITE AND LOCAL ENVIRONMENT OF FE3+ IN LINBO3 INVESTIGATED WITH ENDOR [J].
SOTHE, H ;
SPAETH, JM .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (49) :9901-9908
[76]   FE-DOPED LINBO3 FOR READ-WRITE APPLICATIONS [J].
STAEBLER, DL ;
PHILLIPS, W .
APPLIED OPTICS, 1974, 13 (04) :788-794
[77]   THEORY OF HYDROGEN DIFFUSION AND REACTIONS IN CRYSTALLINE SILICON [J].
VAN DE WALLE, CG ;
DENTENEER, PJH ;
BARYAM, Y ;
PANTELIDES, ST .
PHYSICAL REVIEW B, 1989, 39 (15) :10791-10808
[78]   First-principles calculations for defects and impurities: Applications to III-nitrides [J].
Van de Walle, CG ;
Neugebauer, J .
JOURNAL OF APPLIED PHYSICS, 2004, 95 (08) :3851-3879
[79]   Polarisation-independent Er:Ti:LiNbO3 waveguide amplifier pumped by a laser diode at 980 nm [J].
Voinot, V ;
Ferriere, R ;
Goedgebuer, JP .
ELECTRONICS LETTERS, 1998, 34 (06) :549-550
[80]   VALIDITY OF THE FROZEN-CORE APPROXIMATION AND PSEUDOPOTENTIAL THEORY FOR COHESIVE ENERGY CALCULATIONS [J].
VONBARTH, U ;
GELATT, CD .
PHYSICAL REVIEW B, 1980, 21 (06) :2222-2228