First-principles calculations of nonlinear optical susceptibility of inorganic materials

Abstract : A method for calculations of the frequency-dependent nonlinear susceptibility of inorganic materials is implemented in the velocity gauge using a linear combination of atomic orbitals (LCAO) method within the framework of either the Hartree-Fock approximation or density functional theory. It is based on the standard time-dependent diagrammatic perturbation theory and has previously been applied successfully for atoms and molecules. For inorganic materials, it requires the eigenvalues and position operator matrix elements at several k points in the Brillouin zone. A quantitative assessment of the predictability of the method was made on cubic GaN for which the results of previous theoretical studies are available.
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Journal of Physics Condensed Matter, 2001, 13 (2), pp.343-351. 〈10.1088/0953-8984/13/2/311〉
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https://hal.archives-ouvertes.fr/hal-01610605
Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:07:30
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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Michel Rérat, W.-D. Cheng, R. Pandey. First-principles calculations of nonlinear optical susceptibility of inorganic materials. Journal of Physics Condensed Matter, 2001, 13 (2), pp.343-351. 〈10.1088/0953-8984/13/2/311〉. 〈hal-01610605〉

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