Investigate bonding strength and charge transfer of transition metals. Reproduce results from this paper.
You can either use SIESTA or QE to perform the task.
In this task you will need to be able to do:
Calculate Bondlength alternation and HOMO-LUMO gap in cyclic and straight Hydrocarbon molecules. Reproduce some results of this paper.
You should use SIESTA to perform the task.
In this task you will need to be able to do:
Calculate the Fermi velocity of freestanding graphene. Try to reproduce the value cited here. Explore various functionals and Investigate the effect of strain.
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In this task you will need to be able to do:
Calculate the low energy spectrum (10 meV around the Fermi enrgy) of freestanding bilayer graphene in the Bernal (AB) stacking. Try to reproduce the spectrum found here.
Explore various functionals and Investigate the effect of strain.
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In this task you will need to be able to do:
Calculate the bandstucture of bulk BiTeI with and witout spin-orbit interaction.
Try to reproduce experimental spin-orbit parameters of this paper.
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In this task you will need to be able to do:
Calculate the bandstructure of hydrogene terminated zig-zag graphene ribbon. Perform non spin polarized and collinear calculations. Find magnetic polarization at the edge. Reproduce some results from this paper.
You should use SIESTA to perform the task.
In this task you will need to be able to do:
Calculate FCC to BCC phase transition based on thispaper.