Questions tagged [defects]
For questions about modeling material defects (e.g. vacancies, interstitial/substitutional impurities, topological defects).
6
questions
9
votes
0answers
42 views
Difference of high-frequency and static dielectric constants?
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
46 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
229 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 ...
20
votes
0answers
269 views
What are the tools available for point defects calculations?
As far as I know, there are mainly PyCDT, PyDEF, pylada and some part of pymatgen. As a new user to those tools, which one would be a good choice?
It would be appreciated if you could explain one of ...
15
votes
1answer
64 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
281 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 ...
