Abstract The phase transition between lambda-Ti3O5 and beta-Ti3O5 can be driven by light irradiation, pressure, heat or electrical current, so it has broad application prospects in many fields. In this paper, the electronic and atomic structures of lambda-Ti3O5 and beta-Ti3O5 are calculated using first principle method, and the metal-insulator phase transition between lambda-Ti3O5 and beta-Ti3O5 is investigated. The study found that beta-Ti3O5 is Mott-Hubbard insulator. Through the analysis of the arrangement of atoms of lambda-Ti3O5 and beta-Ti3O5 crystal structures, we found that the metal-insulator transition between lambda-Ti3O5 and beta-Ti3O5 conforms to the bandwidth-controlled transition.

中文翻译：

---

Ti3O5 中带宽控制金属-绝缘体转变的证据

摘要 λ-Ti3O5 和β-Ti3O5 之间的相变可以通过光照射、压力、热或电流驱动，因此在许多领域具有广阔的应用前景。本文采用第一性原理计算了λ-Ti3O5 和β-Ti3O5 的电子和原子结构，并研究了λ-Ti3O5 和β-Ti3O5 之间的金属-绝缘体相变。研究发现，β-Ti3O5 是莫特-哈伯德绝缘体。通过对λ-Ti3O5和β-Ti3O5晶体结构原子排列的分析，我们发现λ-Ti3O5和β-Ti3O5之间的金属-绝缘体跃迁符合带宽控制跃迁。