Data mining of physical properties and non-linear optical parameters for materials enhancement / Bouchra Kaima Mechraoui

Public ISBD Titre : Data mining of physical properties and non-linear optical parameters for materials enhancement Type de document : texte manuscrit Auteurs : Bouchra Kaima Mechraoui, Auteur ; Ali Benghia, Directeur de thèse ; Selmane Ferchane, Directeur de thèse Editeur : Laghouat : Université Amar Telidji - Département des sciences de la matière Année de publication : 2022 Importance : 59 p. Format : 30 cm. Accompagnement : 1 disque optique numérique (CD-ROM) Note générale : Option : Materials physics (Physique des matériaux) Langues : Anglais Mots-clés : NLO materials  Principal component analysis (PCA)  Partial least square (PLS)  Band gap Résumé : Mid-infrared (IR) nonlinear optical (NLO) materials with high performance have a great importance for technological applications in many civil and military fields. However, it still a big challenge to discover new mid-IR NLO materials that achieve a good balance between the NLO effect and band gap. In this work, we study the correlation between the position of the atoms in the periodic table (period and group) and the band gap and nonlinear optical coefficients for the NLO compounds took advantage of the principal component analysis (PCA) .where 91 ternary and 141 quaternary compounds from experimental and DFT calculations data are selected. Based on these results and machine learning models, we employed partial least square (PLS) to predict the band gap of the NLO crystals. Since we get a linear relation that correlate the band gap and the position of the atoms in periodic table. note de thèses : Mémoire de master en physique Data mining of physical properties and non-linear optical parameters for materials enhancement [texte manuscrit] / Bouchra Kaima Mechraoui, Auteur ; Ali Benghia, Directeur de thèse ; Selmane Ferchane, Directeur de thèse . - Laghouat : Université Amar Telidji - Département des sciences de la matière, 2022 . - 59 p. ; 30 cm. + 1 disque optique numérique (CD-ROM). Option : Materials physics (Physique des matériaux) Langues : Anglais Mots-clés : NLO materials  Principal component analysis (PCA)  Partial least square (PLS)  Band gap Résumé : Mid-infrared (IR) nonlinear optical (NLO) materials with high performance have a great importance for technological applications in many civil and military fields. However, it still a big challenge to discover new mid-IR NLO materials that achieve a good balance between the NLO effect and band gap. In this work, we study the correlation between the position of the atoms in the periodic table (period and group) and the band gap and nonlinear optical coefficients for the NLO compounds took advantage of the principal component analysis (PCA) .where 91 ternary and 141 quaternary compounds from experimental and DFT calculations data are selected. Based on these results and machine learning models, we employed partial least square (PLS) to predict the band gap of the NLO crystals. Since we get a linear relation that correlate the band gap and the position of the atoms in periodic table. note de thèses : Mémoire de master en physique

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