Questions tagged [metal-oxide]

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Hubbard U value on LaAlO3/SrTiO3 interface

I want to do a GGA+U calculation on the LaAlO3/SrTiO3 heterostructure to study the 2DEG formed at the interface. In all the references I came across they used U around 4eV-6eV on Ti 3d orbitals, I'm ...
3 votes
1 answer

What is the artifact of the Pt valence density referred to in example04 of the Environ module?

I am trying to model a metal oxide system with an adsorbate in Quantum Espresso with the Environ module. For this, I am following an example from the module itself, example04 which shows how to use ...
  • 731
3 votes
1 answer

Cohesive Energy of a metal oxide

I am trying to calculate the cohesive energy of certain metal oxides. However, I am only able to find a formula that is applicable to systems with a single element (say $\ce{Cu}$ metal or $\ce{Si}$ ...
  • 731