Questions tagged [metals]

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11
votes
1answer
48 views

Modelling nitrogen interstitial barrier to oxygen diffusion in metals

I want to study the effect of nitrogen interstitials on oxygen diffusion in metals and vice-versa. Would you suggest MSD calculations in LAMMPS to be a viable method for this? There aren't many ...
8
votes
0answers
113 views

General features of pseudogap in the DoS of metals?

Total DOS is used for showing number of energy states at different energies close to fermi level. It gives ideas about system characteristics. We often encounter pseudogaps near fermi level in DOS ...
8
votes
0answers
70 views

Why are the optical properties of Aluminium so hard to determine?

I am trying to determine the optical properties of bulk Aluminium and related alloys using Quantum ESPRESSO. I am using both the epsilon.x and the simple.x modules to get wavelength-dependent ...
17
votes
1answer
105 views

Fermi level change in surfaces with adsorbed molecules

In a DFT standard calculation of a solid 3D material (i.e. bulk metal), one of the properties that can be obtained is the Fermi level $E_F$. This feature is related with the required work to add an ...