从DFT +U计算重新分配金红石TiO_2（110）的（1 × 2）重构
Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations
摘要：
采用密度泛函理论（DFT）和Hubbard U在位库仑排斥（DFT+U）方法研究了金红石型TiO 2（110）-（1x 2）表面的电子结构.比较了Onishi提出的两种主要的重构模型--岩泽和Park等的热力学稳定性。
英文摘要：
Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as the DFT+U approach. Two leading reconstruction models proposed by Onishi--Iwasawa and Park et al. were compared in terms of their thermodynamic stabilities.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
