Questions tagged [metal-oxide]

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2 votes
1 answer
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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?
Nana Kofi Boakye's user avatar
4 votes
1 answer
119 views

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 ...
Nana Kofi Boakye's user avatar
3 votes
1 answer
133 views

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 &...
Salvios's user avatar
  • 63
6 votes
0 answers
105 views

Eigenvalues of Hubbard occupancy matrix [closed]

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 ...
Nekkrad's user avatar
  • 61
4 votes
0 answers
103 views

Hubbard U value on LaAlO3/SrTiO3 interface [closed]

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 ...
ashutosh anand's user avatar
3 votes
1 answer
70 views

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 ...
ansonthms's user avatar
  • 921
4 votes
1 answer
555 views

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 $\ce{Si}$ ...
ansonthms's user avatar
  • 921