Computational study of electron paramagnetic resonance spectra for Li and Ga vacancies in LiGaO 2
Computational study of electron paramagnetic resonance spectra for Li and Ga vacancies in LiGaO 2
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LiGaO 2 中Li和Ga空位的电子顺磁共振谱计算研究
DOI：
10.1088/1361-6463/ab6f1c
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Boonchun, Adisak
中科院分区：
文献类型：
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作者：
Skachkov, Dmitry;Lambrecht, Walter R;Dabsamut, Klichchupong;Boonchun, Adisak
用第一性原理计算方法研究了LiGaO 2中Li和Ga空位的电子顺磁共振参数。在中性锂空位（）和双负电离镓空位（）的EPR活性电荷态中，自旋定域在空位的一个O邻居上。我们比较了计算的EPR参数的自旋密度定位在不同的O邻居。得到了与实验吻合良好的g张量值和主轴取向和超超精细相互作用参数支持先前的实验鉴定的O的自旋是localized. The g张量取向被发现是接近键，而不是晶轴。与之相比，形成的高能量也解释了为什么仅在高能量照射后观察到，而在生长的样品中发现。另一方面，跃迁能级和费米能级位置解释了为什么从-1到0电荷态的电离需要变得活跃，而在q=-2 EPR活跃态已经发现了。
A first-principles computational study of the electron paramagnetic resonance (EPR) parameters of Li and Ga vacancies in LiGaO 2 is presented. In the EPR active charge states of the neutral lithium vacancy () and doubly negative ionized gallium vacancy (), the spin is localized on one of the O neighbors of the vacancy. We compare the calculated EPR parameters for spin density localized on different O neighbors. Good agreement with experiment is obtained for both the g-tensor values and principal axes orientations and the superfhyperfine interaction parameters supporting the prior experimental identification of which O the spin is localized on. The g-tensor orientations are found to be close to the bond rather than the crystalline axes. The high energy of formation of compared to also explains why were only observed after high energy irradiation while were found in as grown samples. On the other hand, the transition levels and Fermi level position explain why required ionization from the− 1 to 0 charge state to become active while were already found in the q=− 2 EPR active state.