Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions | |
Lei, BH (Lei, Bing-Hua)[ 1,2,3 ]; Pan, SL (Pan, Shilie)[ 1,2,3 ]; Yang, ZH (Yang, Zhihua)[ 1,2,3 ]; Cao, C (Cao, Chao)[ 1,2,4 ]; Singh, DJ (Singh, David J.)[ 5,6 ] | |
刊名 | PHYSICAL REVIEW LETTERS |
2020 | |
卷号 | 125期号:18页码:1-6 |
ISSN号 | 0031-9007 |
DOI | 10.1103/PhysRevLett.125.187402 |
英文摘要 | 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 beta-BaB2O4, and show that the orbitals on noncentrosymmetric sublattices are responsible for SHG effect and the energies of these orbitals control the magnitude. |
WOS记录号 | WOS:000583151600012 |
内容类型 | 期刊论文 |
源URL | [http://ir.xjipc.cas.cn/handle/365002/7664] |
专题 | 新疆理化技术研究所_材料物理与化学研究室 |
通讯作者 | Yang, ZH (Yang, Zhihua)[ 1,2,3 ] |
作者单位 | 1.Univ Missouri, Dept Chem, Columbia, MO 65211 USA 2.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA 3.Hangzhou Normal Univ, Dept Phys, Condensed Matter Grp, Hangzhou 310036, Peoples R China 4.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China 5.Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China 6.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, CAS Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China |
推荐引用方式 GB/T 7714 | Lei, BH ,Pan, SL ,Yang, ZH ,et al. Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions[J]. PHYSICAL REVIEW LETTERS,2020,125(18):1-6. |
APA | Lei, BH ,Pan, SL ,Yang, ZH ,Cao, C ,&Singh, DJ .(2020).Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions.PHYSICAL REVIEW LETTERS,125(18),1-6. |
MLA | Lei, BH ,et al."Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions".PHYSICAL REVIEW LETTERS 125.18(2020):1-6. |
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