教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation
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學期
出版(發表)日期2020/09/21
作品名稱Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation
作品名稱(其他語言)
著者Xuerui Shi; Qun Jing; Zhaohui Chen; Ming-Hsien Lee; Haiming Duan; Hanqin Ding
單位
出版者
著錄名稱、卷期、頁數Journal of Applied Physics 128(11), 113104
摘要The 6s2 lone-pair electrons (Pb2+, Bi3+) and 5s2 lone-pair electrons (Sn2+, Sb3+) show different responses to birefringence than they do to second harmonic generation (SHG). In the current work, different mechanisms of birefringence and SHG responses induced by Pb2+/Sn2+ cations were investigated using the first-principles method on AB2O3F2 (A = Ba, Sn, Pb). The obtained birefringence and SHG coefficients were in good agreement with the experimental values. The anisotropic lone-pair electron distribution was found at the states near the Fermi level containing cation sp-oxygen p states. Our analyses showed the birefringences of the AB2O3F2 (A = Ba, Sn, Pb) compounds to be directly affected by the anisotropic lone-pair electron distribution, however, the SHG responses of these three compounds have a more complicated relationship with the hybrid cation-oxygen states. The expanded hybrid cation-oxygen states including the lone-pair states were concluded to endow the PbB2O3F2 compound with a stronger SHG response than those displayed by the other compounds.
關鍵字
語言英文
ISSN1089-7550
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別英國
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