Raman spectra of fine-grained materials from first principles

Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are help...

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Published innpj computational materials Vol. 6; no. 1
Main Authors Popov, Maxim N., Spitaler, Jürgen, Veerapandiyan, Vignaswaran K., Bousquet, Eric, Hlinka, Jiri, Deluca, Marco
Format Journal Article Web Resource
LanguageEnglish
Published London Nature Publishing Group UK 14.08.2020
Nature Publishing Group
Subjects
639/301/1034/1037
639/301/1034/1038
Automation
Barium titanates
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Computer simulation
Crystals
DFT
Electric fields
Ferroelectric materials
Ferroelectricity
First principles
Group theory
Lattice vibration
Lithium niobates
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Physical, chemical, mathematical & earth Sciences
Physics
Physique
Physique, chimie, mathématiques & sciences de la terre
Polycrystals
Raman spectra
Raman spectroscopy
Relaxor
Single crystals
Spectrum analysis
Tensors
Theoretical
Vibrations
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Abstract Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO 3 , AlN, and LiNbO 3 , such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.
AbstractList Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO3, AlN, and LiNbO3, such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.
Abstract Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO 3 , AlN, and LiNbO 3 , such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory considerations and standard ab initio calculations are helpful, they are often valid only for single crystals. In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. As exemplified by applying the method to rhombohedral BaTiO 3 , AlN, and LiNbO 3 , such an extension brings the simulated Raman spectrum to a much better correspondence with the experimental one. Additional advantages of the method are that it is general, permits automation, and thus can be used in high-throughput fashion.
ArticleNumber 121
Author Spitaler, Jürgen
Veerapandiyan, Vignaswaran K.
Bousquet, Eric
Popov, Maxim N.
Hlinka, Jiri
Deluca, Marco
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Snippet Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the...
Abstract Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated...
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SubjectTerms 639/301/1034/1037
639/301/1034/1038
Automation
Barium titanates
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Computer simulation
Crystals
DFT
Electric fields
Ferroelectric materials
Ferroelectricity
First principles
Group theory
Lattice vibration
Lithium niobates
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Physical, chemical, mathematical & earth Sciences
Physics
Physique
Physique, chimie, mathématiques & sciences de la terre
Polycrystals
Raman spectra
Raman spectroscopy
Relaxor
Single crystals
Spectrum analysis
Tensors
Theoretical
Vibrations
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Title Raman spectra of fine-grained materials from first principles
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