| 研究生: |
田鴻儒 Tien, Hung-Ju |
|---|---|
| 論文名稱: |
利用第一原理計算研究鈷鐵氧體的結構與拉曼光譜 Study of the Structures and Raman Spectra of the Cobalt Ferrites by First Principle Calculation |
| 指導教授: |
陳宜君
Chen, Yi-Chun |
| 學位類別: |
碩士 Master |
| 系所名稱: |
理學院 - 物理學系 Department of Physics |
| 論文出版年: | 2017 |
| 畢業學年度: | 105 |
| 語文別: | 中文 |
| 論文頁數: | 98 |
| 中文關鍵詞: | 鈷鐵氧體 、拉曼光譜 、第一原理 、群論 |
| 外文關鍵詞: | Cobalt Ferrites, First Principle, Raman spectra, Group theory |
| 相關次數: | 點閱:90 下載:18 |
| 分享至: |
| 查詢本校圖書館目錄 查詢臺灣博碩士論文知識加值系統 勘誤回報 |
尖晶石結構的材料一直擁有很豐富的物理特性,不同元素構成的尖晶石結構在特性上也相當迥異,而在結構上,目前觀察出的幾種材料中,Fe3O4 為正常尖晶石結構,相反的,NiFe2O4則被認為是反尖晶石結構,本研究中探討的鈷鐵氧體(CoFe2O4)也被認為傾向於反尖晶石結構,然而,這類型的氧化物中,還可能發生不同種類的原子互相交換位置的行為,因此在結構上有多種可能,不能僅憑藉著實驗或是單靠理論模擬計算就妄下結論,我們決定比較實驗數據和理論計算的結果,實驗上採用的是偏振拉曼光譜,由於不同結構的尖晶石結構在拉曼光譜的表現上差異非常大,配合上群論,可以做一個粗略的篩選,而理論計算則能夠提供更確切的數值,兩者搭配起來後,進行一系列的比較,最終我們認為鈷鐵氧體傾向於短程有序的反尖晶石結構。
CoFe2O4(CFO) has a lot of applications due to its large saturation magnetizations and high Neel temperature. The general formula of CFO usually written as (Co2+1-vFe3+v)tetra(Fe3+2-vCo2+v)octO4, where the subscripts tetra and oct correspond to the tetrahedral and octahedral sites respectively. To determine the CFO structure at room temperature, we can analyze the shift and intensity of the peaks from polarized Raman spectra, with the additional aid of first principle calculation along with the selection rules determined by group theory. The Fe/Co ratio in the octahedral and tetrahedral sites of epitaxial CFO films is usually changed due to the variation of growth conditions or the strain applied on films. Such differences may lead to the Raman spectra difficult to be resolved, and there are still few researches about the phonon spectra of the different compositional CFO. We find that the CFO film on the STO substrates is inverse spinel ,however , the nanocomposite may be the partially inverse spinel structures.
1.Suzuki, Yuri. "Epitaxial spinel ferrite thin films." Annual Review of Materials Research 31.1 (2001): 265-289.
2.Yanagihara, H., et al. "Perpendicular magnetic anisotropy in epitaxially strained cobalt-ferrite (001) thin films." Journal of applied physics 115.17 (2014): 17A719.
3.Sickafus, Kurt E., John M. Wills, and Norman W. Grimes. "Structure of spinel." Journal of the American Ceramic Society 82.12 (1999): 3279-3292.
4.Burns, Gerald. Introduction to group theory with applications: materials science and technology. Academic Press, 2014.
5.Dresselhaus, Mildred S., Gene Dresselhaus, and Ado Jorio. Group theory: application to the physics of condensed matter. Springer Science & Business Media, 2007.
6.Long, Derek Albert. "Raman spectroscopy." New York (1977): 1-12.
7.Ivanov, V. G., et al. "Short-range B-site ordering in the inverse spinel ferrite NiFe 2 O 4." Physical Review B 82.2 (2010): 024104.
8.Iliev, M. N., et al. "Monitoring B-site ordering and strain relaxation in NiFe 2 O 4 epitaxial films by polarized Raman spectroscopy." Physical Review B 83.1 (2011): 014108.
9.Liao, Y. Y., et al. "Temperature dependent phonon Raman scattering of highly a-axis oriented CoFe2O4 inverse spinel ferromagnetic films grown by pulsed laser deposition." Applied Physics Letters 100.7 (2012): 071905.
10.Hou, Y. H., et al. "Structural, electronic and magnetic properties of partially inverse spinel CoFe2O4: a first-principles study." Journal of Physics D: Applied Physics 43.44 (2010): 445003.
11.Fritsch, Daniel, and Claude Ederer. "Epitaxial strain effects in the spinel ferrites CoFe 2 O 4 and NiFe 2 O 4 from first principles." Physical Review B 82.10 (2010): 104117.
12.Fritsch, Daniel, and Claude Ederer. "Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: A density functional theory study." Applied Physics Letters 99.8 (2011): 081916.
13.Fritsch, Daniel, and Claude Ederer. "First-principles calculation of magnetoelastic coefficients and magnetostriction in the spinel ferrites CoFe 2 O 4 and NiFe 2 O 4." Physical Review B 86.1 (2012): 014406.
14.Jones, Robert O., and Olle Gunnarsson. "The density functional formalism, its applications and prospects." Reviews of Modern Physics 61.3 (1989): 689.
15.Payne, Mike C., et al. "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients." Reviews of Modern Physics 64.4 (1992): 1045.
16.葉學舫,”第一原理研究鐵、鈷、鎳於非均向壓力下的結構與磁相變”,成功大學,碩士論文(2011)
17.簡永順,”釕酸鍶/鈷鐵氧體系統複合結構中的應力調製藕合研究”,成功大學,碩士論文(2012)
18.Liu, Heng-Jui, et al. "Tuning the functionalities of a mesocrystal via structural coupling." Scientific reports 5 (2015).
19.Kroumova et. al. Phase Transitions (2003), 76, Nos. 1-2, 155-170.
20.Zbiri, Mohamed, et al. "Ab initio lattice dynamics calculation of vibrational density of states and Raman active modes of the olivine mineral Ni2SiO4." Journal of Physics: Condensed Matter 20.28 (2008): 285203.
21.Zbiri, Mohamed, et al. "Ab initio lattice dynamics calculation of vibrational density of states and Raman active modes of the olivine mineral Ni2SiO4." Journal of Physics: Condensed Matter 20.28 (2008): 285203.