Questions tagged [disorder]

Questions about or related to disorder.

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Confusion in primitive, conventional and supercell crystal structure

I am doing the DFT calculations in Quantum ESPRESSO code. I have 2 different pwscf input file of the same crystal. I am confused which one is representing primitive, conventional and supercell ...
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1 vote
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Software to generate quasi-random structures (SQS) for larges systems?

I am trying to generate quasi-random structures (SQS) for a system which contains 128 atoms, but when I tried to use mcsqs for atat toolkit, it runs very slowly, ...
  • 1,915
3 votes
1 answer

How to accelerate mcsqs to get quasi-random structure?

I'd like to generate a supercell of Cd0.5Zn0.5S which includes 108 atoms, and I tried to use mpirun -np 64 mcsqs -n 108 to get the supercell, but according to the ...
  • 1,915
2 votes
0 answers

How to create the supercell to simulate a disordered solid solution?

I am trying to simulate the DOS of a disordered semiconductor (Cd0.5Zn0.5S), my plan is to get the .cif file of CdS first, and build a supercell, then I should ...
  • 1,915
6 votes
1 answer

How to do simulation when two atoms exist in the same coordinate position in the lattice?

I found that there is a type of substance in which two atoms exist in the same coordinate position in the lattice, for example, FeF3(H2O)3, here is its crystal ...
  • 1,915
8 votes
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Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT? [closed]

Apart from using Bader charge analysis or energy of formation estimation, I wonder if there is a way to compute the bond energy of constituent bonds in a crystal using density functional theory. Let's ...
15 votes
3 answers

What ab initio methods are better suited to modelling disorder in materials?

In contrast to the perfect periodic bulk materials, now computational approaches are moving towards modeling ‘real’ materials or solid solutions with dopants, dislocations, grain boundaries, and ...