Questions tagged [metal-oxide]

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2 votes
1 answer

What is the meaning of a "free energy per unit surface area" vs "pressure" plot?

I don't understand this graph. From the graph, does it mean that at high pressures the oxide layer is stable and this stability reduces at low pressures and temperatures?
4 votes
1 answer

Work of Separation

I want to calculate the work of separation between layers of a structure as I have attached from the literature. I know how to calculate at the interface but How about a layer below the interface or ...
3 votes
1 answer

VASP - suggestion on optimization of interfaced slabs

I am currently trying to create a CeO2 (100) / CoO (200) interface for a bulk oxide. Unlike what I usually see, slabs stacked on the z-axis ("vertically"), I would like to stack the two &...
6 votes
0 answers

Eigenvalues of Hubbard occupancy matrix

I am studying Hematite (Fe2O3) Antiferromagnetic configuration using QE 7.0 (EDIT: compiled and tried 7.1) at the PBE+U level (U = 4.5). I obtained an excellent agreement with experimental data on ...
4 votes
0 answers

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 ...
4 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 $\ce{Si}$ ...