In this investigation, the interplay between magnetic ordering and excess induced native defects in undoped anatase TiO2 nanoparticles is explained using an experimental and theoretical approach.

This work investigates crystal lattice, electronic structure, relative stability, and high pressure behavior of TiO(2) polymorphs (anatase, rutile, and columbite) using the density functional ...

2019年12月27日 · In the present study, fluorine and chlorine doping of the bulk and surface TiO 2 is studied via Density Functional Theory (DFT) in order to examine the electrical structure before and after...

然而总态密度（DOS）图在实际应用中几乎毫无用处，一般论文中需要的是投影态密度（PDOS）图，需要区分s、p、d轨道各自的贡献。 官方文档声称查询GPAW的手册可以实现，笔者找到GPAW官方文档中计算PDOS的页面（ Density of states ），并成果复现了其代码。

Here by combining in-situ atomic force microscopy (AFM) and Raman spectroscopy, operating in an electrochemical cell, we show that the cathodic electrification of Ti electrodes causes the...

2024年6月26日 · The effective manipulation of TiO 2 's electronic band structure via Rh-Re doping is effectively showcased by comparing the band structures and partial density of states (PDOS) before and after doping. This comparison relies on well-established principles in the analysis of band structures.

2023年10月11日 · pdos 作者研究了掺杂TiO2与石墨接触前后的电子结构，分析了不同掺杂体系的PDOS。 Mo、Cd、W、Ge、Sb掺杂的TiO2中第一层在与石墨接触之前和之后的PDOS如图3和图4所示。

2016年7月1日 · Here we consider such charge storage in a series of oxygen deficient phases of TiO 2, known as Magnéli phases. These Magnéli phases (Ti n O 2n−1) present well-defined crystalline structures, i....

2024年2月22日 · The PDOS for the co-doped (Mo, C)-TiO 2 system indicated the joining effect from mono-doped situations, effectively reducing the band gap by about 1 eV and matching the redox potential of OH and O − 2 radicals.

This chapter demonstrates, using the example of anatase (TiO 2), how the band structure, density of states (DOS) and the partial density of states (PDOS) of a periodic system (such as wires, surfaces or solids) can be obtained using DFTB+.