Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations

Boron nitride (BN) and Titanium nitrides (TiNs) have been successfully researched recently. In order to analyze the relationship among the Boron, Nitrogen and Titanium, the ternary compounds with an orthorhombic structure Immm- are studied. We further researched on the mechanical, electronic and optical properties of new Immm-B[Formula: see text]Ti[Formula: see text]N2 ([Formula: see text]). The structures of BTi2N2 and B2TiN2 are mechanically stable at 0, 50 and 100 GPa. The BTi2N2 has the higher cutting resistance and better ductility than the B2TiN2. The higher Young’s modulus of B2TiN2 indicates the B2TiN2 is stiffer than BTi2N2. The BTi2N2 is harder to compress in the [Formula: see text] direction and the B2TiN2 is harder in [Formula: see text] direction. Immm-BTi2N2 and B2TiN2 have good metallicity at 0 and 100 GPa. Immm-BTi2N2 has the higher dielectric function than B2TiN2 and the plasma frequency of B2TiN2 is bigger than that of BTi2N2. We hope our work will provide some help to the experimental work about the technology of the material.

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Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽

10.1039/c5ra20980c ◽

2016 ◽

Vol 6 (5) ◽

pp. 3480-3486 ◽

Cited By ~ 16

Author(s):

Lili Sun ◽

Wei Zhou ◽

Yanyu Liu ◽

Dandan Yu ◽

Yinghua Liang ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Infrared Region ◽

First Principle ◽

Fe Doping ◽

Visible Absorption ◽

First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

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First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

Optical Engineering ◽

10.1117/1.oe.57.1.017107 ◽

2018 ◽

Vol 57 (01) ◽

pp. 1

Author(s):

Zhuang Ma ◽

Jiayi Zheng ◽

Song Wang ◽

Lihong Gao

Keyword(s):

Optical Properties ◽

Crystal Structures ◽

Electronic Structures ◽

First Principle ◽

First Principle Calculations

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An Empirical Model for GaN Light Emitters with Dot-in-Wire Polar Nanostructures

Micromachines ◽

10.3390/mi11010082 ◽

2020 ◽

Vol 11 (1) ◽

pp. 82

Author(s):

Jingyang Sui ◽

Pei-Cheng Ku

Keyword(s):

Optical Properties ◽

Empirical Model ◽

Strain Relaxation ◽

Experimental Measurements ◽

Empirical Equations ◽

First Principle ◽

Dominant Effect ◽

Light Emitters ◽

First Principle Calculations ◽

Light Emitter

A set of empirical equations were developed to describe the optical properties of III-nitride dot-in-wire nanostructures. These equations depend only on the geometric properties of the structures, enabling the design process of a III-nitride light emitter comprised of dot-in-wire polar nanostructures, to be greatly simplified without first-principle calculations. Results from the empirical model were compared to experimental measurements and reasonably good agreements were observed. Strain relaxation was found to be the dominant effect in determining the optical properties of dot-in-wire nanostructures.

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