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Journal ArticleDOI

Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis

TLDR
Several metal thiophosphate compounds are highlighted to exhibit good mid-IR NLO performances, as supported by the primary experimental results, which would greatly promote the development of the mid- IR NLO functional materials.
Abstract
The family of metal thiophosphates is an important but long-ignored compound system of the nonlinear optical (NLO) materials with desirable properties for the mid-infrared (mid-IR) coherent light generation. In the present work, the mid-IR NLO capabilities of metal thiophosphate crystals are systematically investigated based on their structure-property relationship. The linear and nonlinear optical properties of these crystals are predicted and analyzed using the first-principles calculations. In particular, several metal thiophosphate compounds are highlighted to exhibit good mid-IR NLO performances, as supported by the primary experimental results. These candidates would greatly promote the development of the mid-IR NLO functional materials.

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Citations
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Journal ArticleDOI

Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures

TL;DR: In this article, a 3D framework connected by various sulfide tetrahedral units, such as PS4, SiS4, GeS4 and AgS4 is characterized for nonlinear optical applications in the mid-infrared (mid-IR) spectral region.
Journal ArticleDOI

Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship

TL;DR: In this paper, the discovery of superior mid-IR NLO metal chalcogenides is still a big challenge mainly due to the difficulty of achieving a good balance between the NLO effect and laser damage threshold (LDT).
Journal ArticleDOI

Na2ZnGe2S6: A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold.

TL;DR: Na2ZnGe2S6 exhibits excellent properties including a wide transparent region, large band gap, and especially a balance between a strong NLO coefficient and a high LDT, indicating a promising application in the IR region.
Journal ArticleDOI

New Compressed Chalcopyrite-like Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se): Promising Infrared Nonlinear Optical Materials

TL;DR: Four new compressed chalcopyrite-like IR NLO materials Li2BaMIVQ4 (MIV = Ge, Sn; Q = S, Se) were successfully synthesized with the typical AgGaQ2 as templates, demonstrating that they satisfy critical demands as promising IR N LO candidates and exhibit phase-matching abilities.
Journal ArticleDOI

A review on structure-performance relationship toward the optimal design of infrared nonlinear optical materials with balanced performances

TL;DR: In this article, the authors focus on the structure-performance relationship for 49 compounds and the result shows that alkali or/and alkaline earth metals must be the preferred cations to maintain the wide optical bandgap.
References
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Journal ArticleDOI

Special points for brillouin-zone integrations

TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Ground state of the electron gas by a stochastic method

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TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
Journal Article

The ground state of the electron gas by a stochastic method

TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.
Journal ArticleDOI

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
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