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Erum asadi
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In wien2k software of Dft how we came to know specific states like 3p 2s 4d etc peaks in total density of state of a compound.how we can relate TDOS with bandstructure.
The peaks in the Total Density of States (TDOS) diagram can be labeled based on their corresponding atomic orbitals. For example, the peak at 2s energy level can be labeled as 2s, and the peak at 5p energy level can be labeled as 5p.
Labeling the TDOS peaks helps in understanding the electronic structure of a material. It provides information about the contribution of different atomic orbitals to the overall density of states.
S and p orbitals can be differentiated based on their energy levels. The s orbitals have lower energy levels compared to the p orbitals, so the peaks corresponding to s orbitals will be located at lower energy levels in the TDOS diagram.
Yes, in addition to s and p orbitals, we can also label d and f orbitals in the TDOS diagram. However, the peaks corresponding to these orbitals are usually located at higher energy levels, so they may not be as prominent as the s and p peaks.
There are no specific rules for labeling the TDOS peaks, but it is important to follow a consistent labeling scheme. For example, the peaks can be labeled according to the increasing energy levels (e.g. 1s, 2s, 2p, etc.) or according to the atomic number (e.g. 1s, 2s, 3s, etc.). It is also common to use different colors or symbols to represent different types of orbitals in the TDOS diagram.