May 1, 2018 · It is found that both the O v (1% Oxygen vacancy) and Se-doped BiVO 4 (1–2% Se) have ideal band edges, band gaps, and small effective masses of electrons and holes, responsible for high photocatalytic activities. Moreover, Se-doped BiVO 4 …

Apr 30, 2021 · PDOS (Projected Density o States) Gives the projection of particular orbital of particular atom on the density of states. So, if you sum over all the projections, you will have the total density of state, or simple, the DOS.

分波态密度（Projected Density of State, PDOS），是将态密度投影到每个原子轨道之后得到的态密度的分量。 从分波态密度中，我们可以分析每个原子分别对态密度的贡献，甚至每个原子的每个原子轨道（也就是s、p、d、f轨道）对态密度的贡献。

Apr 5, 2023 · The PDOS calculations show that the s-orbital of In and p-orbital of Se form the conduction band edge. The energetically favorable position of doping atoms is found to be the Pt In substitution atom according to formation energy calculations.

Jul 31, 2024 · The projected DOS (PDOS) for the defect-PdPX system after hydrogen adsorption (Fig. S3) illustrates the redistribution of electronic states within the adsorption system.

Mar 10, 2023 · Through the band structure, projected density of states (PDOS) and local density of states (LDOS), we examine the band alignment of monolayer, bilayer and trilayer Bi 2 O 2 Se with metals to check the contact types (Schottky or Ohmic). The effect of Se vacancies on the band alignment and the Fermi level pinning is also discussed. 2 Result and ...

Feb 6, 2025 · The Ta, Ni, and Se partial densities of states (PDOSs) calculated by generalized gradient approximation (GGA) are shown in Figure 1F, which is extracted from the literature (Takahashi and Mizokawa, 2022).

Figure 3 shows the partial density of states (PDOS) of the Se atom, which occupies most of the states in the M1 and B1 regions. As it is clear from this figure, the majority of states in this...

Given the set of eigenvalues ϵn(k) ϵ n (k), the DOS can be estimated as: replacing the delta function with some suitable gaussian broadening. The advantage of this method is that is very simple, and the EIG file containing the BZ eigenvalues is always …

Scripts and inputs for calculating the band structure and pDOS in Quantum Espresso, and plotting the results together. A simple figure with bands and pDOS plots together. This project utilizes and modifies a script from Levi Lentz's Blog titled Combined Band Diagram and pDOS.