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8 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 ...
Pranav kumar's user avatar
  • 4,306
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 ...
Jack's user avatar
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7 votes
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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 ...
Chengcheng Xiao's user avatar
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 ...
Anyon's user avatar
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5 votes
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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 ...
Jack's user avatar
  • 15.2k
4 votes

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 ...
Shaun Han's user avatar
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3 votes
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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 ...
Jaafar Mehrez's user avatar
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 ...
Sha's user avatar
  • 510
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 ...
Memories's user avatar
  • 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 &...
Memories's user avatar
  • 353

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