Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions

Elucidating the orbital level origin of second harmonic generation (SHG) in materials and identifying the local contributions is a long-standing challenge. We report a first principles approach for the SHG where the contributions from individual orbitals or atoms can be evaluated via symmetry adapte...

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Bibliographic Details
Published in:Physical review letters 2020-10, Vol.125 (18), p.187402-187402, Article 187402
Main Authors: Lei, Bing-Hua, Pan, Shilie, Yang, Zhihua, Cao, Chao, Singh, David J.
Format: Article
Language:English
Subjects:
First principles
Orbitals
Second harmonic generation
Symmetry
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Summary:Elucidating the orbital level origin of second harmonic generation (SHG) in materials and identifying the local contributions is a long-standing challenge. We report a first principles approach for the SHG where the contributions from individual orbitals or atoms can be evaluated via symmetry adapted Wannier functions without semiempirical parameters. We apply this method to the common SHG materials KBe2BO3F2, KCaCO3F, and β−BaB2O4, and show that the orbitals on noncentrosymmetric sublattices are responsible for SHG effect and the energies of these orbitals control the magnitude.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.125.187402