本文采用第一性原理计算方法与准谐德拜模型相结合研究了C、N取代掺杂O原子对β-Ti3O5和λ-Ti3O5的电子结构以及相变温度的影响规律.结果表明:C元素对两相的电学特性影响较大,掺杂后β-Ti3O5和λ-Ti3O5的带隙宽度分别增加至1.25 eV和1.5 eV；氮元素的掺杂使β-Ti3O5的带隙增大到0.5 eV,同时仍然保持λ-Ti3O5的金属性不变,加剧了相变前后两相的电学差异,N掺杂使Ti3O5更适于应用在光学存储领域；同时对N掺杂Ti3O5的相变影响进行了研究,发现N掺杂可以有效降低相变温度.
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