7
votes
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 ...
- 3,846
7
votes
Accepted
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 ...
- 14.8k
7
votes
Accepted
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 ...
- 788
6
votes
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 ...
- 4,656
5
votes
Accepted
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 ...
- 14.8k
3
votes
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 ...
- 480
2
votes
Is it easier to obtain n-type TiO2 in reducing environment than in oxidizing environment?
The synthesis environment can be modeled by the chemical potential of chemical component elements, not by the chemical potential (or Fermi level) of eletrons. When O is rich, the material would ...
- 353
1
vote
What happens to the position coordinates of the nearest neighbors in supercell studies?
In solid-state calculations, DFT code does not know whether you give it a crystalline unit cell or a supercell. Instead, it treats every input structure as a "unit cell".
So my answer is &...
- 353
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