【摘要】：3d~1離子是重要的過渡金屬離子,比如摻雜V4+離子的晶體是一類具有激光特性和非線性光學(xué)特性的晶體,因而對(duì)于摻雜材料性質(zhì)的研究就顯得非常有意義。前人研究發(fā)現(xiàn)摻雜材料的性質(zhì)與雜質(zhì)中心的缺陷結(jié)構(gòu)密切相關(guān),并且光譜和電子順磁共振譜對(duì)雜質(zhì)缺陷畸變有靈敏的依賴關(guān)系,因此,可以通過光譜和電子順磁共振譜研究雜質(zhì)離子在晶體中的光學(xué)和磁學(xué)性質(zhì)與缺陷的關(guān)系。近年來,人們主要考慮晶體場(chǎng)(CF)機(jī)制并基于分子軌道理論和自旋哈密頓理論的方法,在處理?yè)诫s金屬離子的EPR參量和光譜性能方面取得了很大的進(jìn)展。對(duì)于本文中研究的摻雜V4+離子價(jià)態(tài)比較高,電荷轉(zhuǎn)移(CT)躍遷能相對(duì)較小,我們需要考慮CT機(jī)制對(duì)EPR參量的定量貢獻(xiàn)。本文創(chuàng)新工作如下:(1)本文突破CF機(jī)制的限制,我們考慮了CT機(jī)制對(duì)EPR參量的貢獻(xiàn),推導(dǎo)出了3d1離子的高階微擾公式。我們進(jìn)一步完善了理論公式,并且還建立了對(duì)應(yīng)參量之間的定量關(guān)系。(2)根據(jù)理論公式,解釋了(10)×224SOVO:OH3KZn Cl晶體中摻V4+離子的g因子和超精細(xì)結(jié)構(gòu)常數(shù)A,并獲得了V4+中心缺陷結(jié)構(gòu)的信息。(3)結(jié)合光譜數(shù)據(jù)研究了V4+雜質(zhì)在(10)×224POVO:OH6Zn K晶體六配位八面體中的EPR參量,理論研究和實(shí)驗(yàn)結(jié)果一致,并且發(fā)現(xiàn)CT機(jī)制對(duì)g因子和A值的貢獻(xiàn)與CF機(jī)制的三階微擾項(xiàng)也有相同數(shù)量級(jí)的貢獻(xiàn)。(4)通過數(shù)據(jù)分析說明CT機(jī)制對(duì)EPR參量的影響不能被忽略,這在理論上,對(duì)g因子和A值的理解有指導(dǎo)意義。
[Abstract]:3d~1 ion is an important transition metal ion, for example, the crystal doped with V4 ion is a kind of crystal with laser characteristics and nonlinear optical properties, so it is very significant to study the properties of doped materials. Previous studies have found that the properties of the doped materials are closely related to the defect structure of the impurity center, and that the spectra and EPR have sensitive dependence on the distortion of the impurity defects. The relationship between the optical and magnetic properties of impurity ions in crystals and defects can be studied by means of spectra and electron paramagnetic resonance spectroscopy. In recent years, based on the molecular orbital theory and spin Hamiltonian theory, great progress has been made in the treatment of the EPR parameters and spectral properties of doped metal ions based on the crystal field (CF) mechanism and the methods of molecular orbital theory and spin Hamiltonian theory. For the doped V4 ions studied in this paper, the valence state is high and the transition energy of charge transfer (CT) is relatively small. We need to consider the quantitative contribution of CT mechanism to EPR parameters. The innovations of this paper are as follows: (1) in this paper, we break through the limitation of CF mechanism, we consider the contribution of CT mechanism to EPR parameters, and derive the high-order perturbation formula of 3d1 ion. We further improve the theoretical formula and establish a quantitative relationship between the corresponding parameters. (2) according to the theoretical formula, The g factor and hyperfine structure constant A of V4 doped in (10) 脳 224SOVO:OH3KZn Cl crystal are explained, and the information of the central defect structure of V4 is obtained. (3) the EPR parameter of V4 impurity in the hexagonal octahedron of (10) 脳 224POVO:OH6Zn K crystal is studied by means of spectral data. The theoretical and experimental results are consistent, and it is found that the contribution of CT mechanism to g factor and A value is of the same order as that of CF mechanism. (4) the data analysis shows that the influence of CT mechanism on EPR parameters can not be ignored. In theory, the understanding of g factor and A value is instructive.
【學(xué)位授予單位】：四川師范大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O73

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