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Questions tagged [solid-state-physics]

Questions about solid state physics.

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10 votes
1 answer

What is the physical meaning of occupations='smearing' in Quantum ESPRESSO?

I want to understand, what is the intuition behind using the occupations='smearing' or 'tetrahedra' in Quantum ESPRESSO input file? I mean how we can interpret what is going to happen inside of ...
UJM's user avatar
  • 2,621
17 votes
5 answers

What are some open-source all-electron DFT alternatives to Wien2K?

Since the beginning of the century, Wien2K has proven to be a very powerful player in computational condensed matter and materials physics. Wien2K is an all-electron periodic DFT code based on the ...
epalos's user avatar
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17 votes
12 answers

Is it better for me to study chemistry or physics?

I might decide to pursue material science. Aptitude and background I am from the UK, and for A-levels, I am studying Maths, Further Maths, Physics and Chemistry, and I am predicted decent grades in ...
Cay's user avatar
  • 179
16 votes
0 answers

Why does the Wolff algorithm slow down in a 4-body Ising model? [closed]

In the paper that introduced "Self-learning MC" (an ML-inspired MC technique, as I understand) the authors consider a many-body Ising model as an example to show the efficiency of their ...
Jun_Gitef17's user avatar
13 votes
1 answer

What does a density of states (DOS) plot show?

I have plotted the density of states using GGA-PBE exchange correlation functional for magnesium silcide but I really do not know what the equations involved are in this process, and how they relate ...
Shalini's user avatar
  • 1,615
12 votes
1 answer

How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

This question is coming from this paper, which investigated the spontaneous spin and valley polarizations of monolayer LaBr2. The geometric information of monolayer LaBr2 is displayed as following (Br:...
Jack's user avatar
  • 15.2k
9 votes
1 answer

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

Regarding the branch of matter modeling that deals with electronic structure methods, I think we can divide it in two camps: Those who work mostly with planewave-based software, geared towards ...
ksousa's user avatar
  • 4,108
8 votes
0 answers

Example of a standard/archetypal/simple 4-band gapped condensed matter model with analytic results? [closed]

I am looking to study Berry phase-like phenomena in a gapped 4-band material model. In particular, I want to numerically and analytically calculate the Abelian Berry curvature integral of each band ...
TribalChief's user avatar
  • 2,361
6 votes
1 answer

Example of a standard/archetypal/simple 4-band un-gapped condensed matter model with analytic results?

I am looking to study Berry phase-like phenomena in an un-gapped material model. However, I am having trouble finding a widely-used 4-band model with analytic expressions for wavefunctions and ...
TribalChief's user avatar
  • 2,361
3 votes
0 answers

Cutoff energy in Quantum ESPRESSO calculation [duplicate]

What is cutoff energy in solid state calculations? I would just like a detailed explanation and the applicable formulas!
Paulie Bao's user avatar
  • 3,973
3 votes
1 answer

I'm considering to take an introduction course with textbook "Materials Science and Engineering: An Introduction", as a beginner QE user. Is it okay?

People, I am a beginner in material modeling (I am studing solid state in Quantum ESPRESSO) and I am having a lot of difficulty with basic terms like "k-points", "Miller Indices", &...
Everson Gomes's user avatar