Questions tagged [defects]

For questions about modeling material defects (e.g. vacancies, interstitial/substitutional impurities, topological defects).

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9
votes
0answers
61 views

Difference of high-frequency and static dielectric constants? [closed]

I found in an article [1] the following definition of FNV (Freysoldt, Neugebauer and Van de Walle) energy correction term for a charged defect in a cubic supercell: $$E_{\text{corr}}=\frac{\alpha_Mq^2}...
7
votes
1answer
50 views

Relax vs VC-Relax for interstitial incorporation energy

In order to model an interstitial trapped in a metal lattice, and the associated incorporation energy, which should be used - "relax" or "vc-relax"? I want to understand the ...
11
votes
1answer
248 views

How to start with structural defects in monolayer?

First of all, thank you for your help! You are so helpful every time. I would like to calculate the influence of the structural defects on the electronic structure in the HfS2 monolayer. With VESTA ...
23
votes
0answers
311 views

What are the tools available for point defects calculations? [closed]

It would be appreciated if you could explain one of the tools below (or another tool not listed), in the format used here (for example): What software will allow me to combine two images? What ...
15
votes
1answer
65 views

What are good resources to study crystallographic defects in different dimensional systems and their topological dimensionality?

I wonder if there are any books or resources that may address one or more of the following questions: What kinds of defects are important for topology? Especially crystallographic defects. How do ...
18
votes
1answer
339 views

What are some approaches to modeling charged point defects in materials?

From what I understand, one major issue in modeling charged point defects in materials is the existence of artificial interactions between charged defects and their periodic images. Even when using ...