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The Study of the Complex Nonlinear Optical Crystals by the Density Function Theory

Author: HanShengYuan
Tutor: LuGuiWu；ZhangJun
School: China University of Petroleum
Course: Radio Physics
Keywords: Nonlinear optical crystal First-principles calculations Electronic structure Multiplier
CLC: O437
Type: Master's thesis
Year: 2007
Downloads: 194
Quote: 2
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Abstract


Since the 1980s , thiocyanate complexes as a new class of nonlinear optical materials excellent , with its relatively high compared to inorganic materials have nonlinear optical coefficient , compared to inorganic crystals with good nonlinear optical properties gradually become people to explore new optical functional crystal materials hotspot. But the microscopic theory of hysteresis , to a certain extent, restricted the development and application of such crystals . There is no application of first-principles density functional theory to study and thiocyanate complexes reported. Therefore, this paper first-principles density functional theory to analyze and thiocyanate complexes of such electronic band structure of its main source of nonlinear optical effects , deepen people thiocyanate complexes microstructure understanding of the molecular engineering performance nonlinear optical crystal to provide some useful information. Among the first-principles calculations , based on first-principles pseudopotential plane wave method is a high accuracy , reliable performance computing methods , especially for crystalline materials research . In this thesis, using the plane wave pseudopotential method, expand the following several aspects: 1 ) using ab initio plane-wave pseudopotential method to calculate the urea crystals electronic band structure calculations show that the nonlinear optical effect mainly by the C, N, O higher energy 2p atomic electron states caused by hybridization . The crystals also calculated linear and nonlinear optical coefficient . 2 ) using the ab initio pseudopotential plane wave method to calculate a lithium niobate crystal electronic band structure and density , calculations show that the nonlinear optical effect mainly by the electronic states of Nb 4d and O 2p atomic hybridization of electronic states caused . The crystals also calculated the linear and nonlinear optical coefficient . 3 ) using the ab initio pseudopotential plane wave method to calculate the crystal cadmium zinc thiocyanate electronic band structure calculations indicate that the C atom , N atom and S atom p orbital quantum states obvious hybrid nonlinear optical effects of its main source . The crystals also calculated the linear and nonlinear optical coefficient .

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