# Tag Info

### What is the maximum allowed doping concentration?

Let me start with this, I have a FCC unit cell with one light impurity at interstitial. Is it enough for solution energy of impurity or I have to take larger cell (2x2x2). If I am taking 1 periodic ...
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### What is the meaning of these d states names?

The following screencast is from the cited paper (Seems there is a typo in the description): The $d$-orbitals of Mn atoms are split into three groups due to the $C_{3v}$ point group symmetry, which ...
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### How to perform carrier-doping in VASP

NELECT tag should do the trick. A number that's larger than the default value (which is automatically calculated by VASP to be the number of valence electrons in ...

### What is the meaning of these d states names?

To add to Jack's answer, I'll point out that the $a$, $e$, $t$ etc. labels are symmetry labels of the orbitals in an irreducible representation (irrep). They are lower-case versions of their ...
• 4,751
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### What is the maximum allowed doping concentration?

What is the maximum allowed doping concentration? It really depends on what you want to study. The doping concentration can be changed from 0 to $100\%$. Taking the primitive monolayer of MoS$_2$ as ...
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### How to model a doped surface?

You are showing an fcc (100) surface, and there is only one type of site to substitute. You want to generate a single-atom alloy (SAA) surface, then it doesn't matter which surface atom you replace ...
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### Charged defects in siesta

Yes, it is possible to calculate defect formation energy for a substitutionally doped system in a charged state using the SIESTA code. To calculate the defect formation energy, you need to consider ...
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### What happens to the position coordinates of the nearest neighbors in supercell studies?

DFT calculations based on a supercell method utilize the periodicity of a perfect, infinite lattice by imposing periodic boundary conditions onto the wavefunction of the system (Bloch's theorem). In ...
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