請用此 Handle URI 來引用此文件：
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/85921完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 郭光宇(Guang-Yu Guo) | |
| dc.contributor.author | Ting-Yun Hsieh | en |
| dc.contributor.author | 謝定耘 | zh_TW |
| dc.date.accessioned | 2023-03-19T23:29:01Z | - |
| dc.date.copyright | 2022-09-27 | |
| dc.date.issued | 2022 | |
| dc.date.submitted | 2022-09-22 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/85921 | - |
| dc.description.abstract | 外爾半金屬因為能帶中有被視為貝里曲率磁單極的特殊交錯而在近幾年受到注意。過渡金屬矽化物，包括一矽化鈷、一矽化銠、一鍺化鈷和一鍺化銠，是一組缺少鏡面對稱性質的掌性外爾半金屬。因此，這些材料的外爾結點坐落於不同的能階上。多重簡併並且擁有較大陳數的外爾結點被預言存在於這些材料中。因此，這些材料成為一個研究外爾結點跟物理性質關係的好平台。 在這個論文中，我們系統性地透過第一原理計算研究以上材料的自旋霍爾效應，自旋能斯特效應還有非線性光學性質。在我們的研究中，我們展示了一鍺化銠在所有材料中擁有最高的自旋霍爾電導率-139 (ħ/e)(S/cm)，並且在室溫下一矽化鈷和一鍺化鈷擁有大的自旋能斯特電導率，分別為-1.00 (ħ/e)(A/m K) 和 -1.25 (ħ /e) (A/m K)。非線性光學的部分，我們計算了二次階波產生還有體光伏效應。我們發現偏移電流會在低能量的區域產生峰值，而這個峰值並沒有出現在線性光學上。並且，透過我們的計算我們揭露透過調整費米能量，有可能得到被預測會發生在這個材料上的量子體光伏效應。 | zh_TW |
| dc.description.abstract | Weyl semimetals have received a lot of attention in recent years because of the unique band crossing which can be seen as a monopole of Berry curvature. Among them, transition metal silicides, including CoSi, RhSi, CoGe, and RhGe, form a group of chiral Weyl semimetals with no mirror symmetry. Hence, the pairs of Weyl nodes in these materials are located at different energy levels. Also, multifold Weyl nodes with a large Chern number were predicted in these materials. Therefore, these materials should be a good platform to study the relation between these Weyl nodes and novel physical phenomena. In this thesis, we systematically study the spin Hall effect (SHE), spin Nernst effect (SNE), and nonlinear optical (NLO) effects for the above-mentioned materials by first-principles calculation. We show that the highest spin Hall conductivity (SHC) value among these materials is RhGe with -139 (ħ /e)(S/cm). Also, spin Nernst conductivity (SNC) at room temperature is large for both CoSi and CoGe, with the value of -1.00 (ħ /e)(A/m K and -1.25 (ħ /e)(A/m K), respectively. For NLO, second harmonic generation (SHG) and bulk photovoltaic effect (BPVE) are calculated. We find that linear shift current shows a peak in the low energy region which doesn't appear in the optical conductivity. Also, through our calculation, we reveal that by tuning Fermi energy, it is possible to get quantized circular injection current which was predicted to happen in chiral Weyl semimetals. | en |
| dc.description.provenance | Made available in DSpace on 2023-03-19T23:29:01Z (GMT). No. of bitstreams: 1 U0001-2009202209402000.pdf: 4312195 bytes, checksum: 9f8adf5b0488a5f764be0542f8c634f1 (MD5) Previous issue date: 2022 | en |
| dc.description.tableofcontents | 誌謝 iii 摘要 v Abstract vii 1 Introduction 1 1.1 Multifold chiral Weyl semimetals XY (X=Co, Rh; Y=Si, Ge) . . . . . . . 1 1.2 Spin Hall effect and spin Nernst effect . . . . . . . . . . . . . . . . . . . 4 1.3 Second order nonlinear optics. . . . . . . . . . . . . . . . . . . . . . . 5 2 Theoretical Background 7 2.1 Density functional theory . . . . . . . . . . . . . . . . . . . . . . . . . . 7 2.2 Exchange-correlation potential . . . . . . . . . . . . . . . . . . . . . . . 8 2.3 Bloch theory and reciprocal lattice . . . . . . . . . . . . . . . . . . . . . 9 2.4 Berry-phase formalism for calculating intrinsic spin Hall conductivity . . 10 2.5 Formula for bulk photovoltaic effect and second harmonic generation . . 11 3 Electronic structure of XY (X=Co, Rh; Y=Si, Ge) 13 3.1 Crystal structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 3.2 Computational details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 3.3 Electronic structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 4 Spin Hall effect and spin Nernst effect in XY (X=Co, Rh; Y=Si, Ge) 27 4.1 Spin Hall effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 4.2 Spin Nernst effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33 4.3 Spin Berry curvature analysis . . . . . . . . . . . . . . . . . . . . . . . . 39 5 Nonlinear optical effects in XY (X=Co, Rh; Y=Si, Ge) 43 5.1 Bulk photovoltaic effect. . . . . . . . . . . . . . . . . . . . . . . . . . 43 5.2 Second harmonic generation . . . . . . . . . . . . . . . . . . . . . . . . 54 6 Conclusion 59 Bibliography 61 | |
| dc.language.iso | en | |
| dc.title | 第一原理計算研究掌性外爾半金屬的自旋傳導及非線性光學性質 | zh_TW |
| dc.title | An ab-initio study of spin transports and nonlinear optics of chiral Weyl semimetals XY (X=Co, Rh; Y=Si, Ge) | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 110-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 李啟正(Chi-Cheng Lee),詹楊皓(Yang-hao Chan),薛宏中(Hung-Chung Hsueh),許琇娟 (Hsiu-Chuan Hsu) | |
| dc.subject.keyword | 外爾半金屬,自旋霍爾效應,自旋能斯特效應,光生伏打效應,二階非線性光學,第一原理計算, | zh_TW |
| dc.subject.keyword | Weyl semimetal,spin Hall effect,spin Nernst effect,bulk photovoltaic effect,second order nonlinear optics,first principle calculation, | en |
| dc.relation.page | 66 | |
| dc.identifier.doi | 10.6342/NTU202203620 | |
| dc.rights.note | 同意授權(全球公開) | |
| dc.date.accepted | 2022-09-23 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 應用物理研究所 | zh_TW |
| dc.date.embargo-lift | 2022-09-27 | - |
| 顯示於系所單位： | 應用物理研究所 | |
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