Optical properties of an epitaxial Na0.5Bi0.5TiO3 thin film grown by laser ablation: Experimental approach and density functional theory calculations

2010 ◽  
Vol 107 (10) ◽  
pp. 104107 ◽  
Author(s):  
M. Bousquet ◽  
J.-R. Duclère ◽  
E. Orhan ◽  
A. Boulle ◽  
C. Bachelet ◽  
...  
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Laser Ablation ◽  
Density Functional ◽  
Experimental Approach ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

scholarly journals Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Daniel Fritsch
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Lead Zirconate Titanate ◽  
Density Functional ◽  
Room Temperature ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Sodium Niobate ◽  
Functional Theory ◽  
Electronic And Optical Properties

In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.

SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study

2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
Author(s):  
Xianping Chen ◽  
Xiang Sun ◽  
D. G. Yang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
First Principles Study

The structure along with the electronic and optical properties of a SiGe/BN monolayer heterostructure were theoretically researched using density functional theory calculations.

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