Questions tagged [solid-state-physics]

Questions about solid state physics.

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What will break the time-reversal symmetry?

Specifically, I am interested in the time-reversal symmetry $(\mathcal{T})$ in quantum mechanics. The $\mathcal{T}$ is considered as an anti-unitary operator, namely: $$\mathcal{T}\psi(\vec{r},t)=\psi^...
Jack's user avatar
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5 votes
1 answer
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elastic constants transformation/basis change P21/a -> P21/n

I just calculated the stiffness tensor for a given material (a monoclinic molecular crystal) using molecular simulation. When trying to compare my results to published experimental results I found ...
Michael Brunsteiner's user avatar
17 votes
12 answers
14k views

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
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8 votes
0 answers
139 views

Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT? [closed]

Apart from using Bader charge analysis or energy of formation estimation, I wonder if there is a way to compute the bond energy of constituent bonds in a crystal using density functional theory. Let's ...
Hitanshu Sachania's user avatar
9 votes
1 answer
5k views

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
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8 votes
2 answers
99 views

Combined effects of strain and doping on the electronic structure of semiconductors

I've read papers in DFT studies on band gap tuning in semiconductors and the usually studied methods are either through doping or application of external strain. But it is always just one or the other....
jboy's user avatar
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11 votes
1 answer
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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
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10 votes
2 answers
426 views

Morse potential for phonons in solids instead of the harmonic potential approximation?

As the title says, the Morse potential (https://en.wikipedia.org/wiki/Morse_potential) is an exactly solvable model in quantum mechanics, just like the quantum harmonic oscillator. Extensions of it ...
Slenderman's user avatar
8 votes
1 answer
874 views

How to perform virtual crystal approximation calculations in VASP?

Can someone share appropriate tags and methods to perform virtual crystal approximation calculations in VASP?
Alisufyan's user avatar
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8 votes
1 answer
304 views

How to calculate the orthogonal representation of a HCP cell?

I'm trying to write a program to calculate the neighbor lists of crystal systems. I found a few codes that are able to calculate it for orthogonal systems. How can I do it for non-orthogonal cells ? ...
rbw's user avatar
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10 votes
0 answers
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What are the methods of modeling Jahn-Teller effects in a solid-state material? [closed]

The Jahn-Teller effect arises from the symmetry breaking (distortion) of the local environment for the crystal field of 3d transitional metal ions.The distortion result in energy saving of electronic ...
Paulie Bao's user avatar
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9 votes
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Is the non-trivial band topology in a system, caused by spin-orbit-coupling or band inversion? [closed]

How can we know that the non-trivial band topology in a system is driven by spin-orbit coupling (SOC) or by band inversion? Based on my understanding, SOC causes the band inversion and makes the ...
Alisufyan's user avatar
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6 votes
1 answer
133 views

Charge density wave and band inversion

Is there any connection between charge density wave and band inversion? Or is there any system in which band inversion follows the same mechanism as the CDW? I am just trying to find a connection ...
Alisufyan's user avatar
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16 votes
0 answers
247 views

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
517 views

Ising models with many-body interactions

I find it surprisingly difficult to find researches/papers on systematic "many-body interaction" extensions of the Ising model. Can somebody tell me a good review/article etc on this matter ...
Jun_Gitef17's user avatar
16 votes
5 answers
989 views

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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14 votes
1 answer
5k views

Labeling of high symmetry points in Brillouin zone

A Brillouin zone is defined as a Wigner~Secitz primitive cell in the reciprocal lattice [1,2]. The construction of the first Brillouin zone for two different 2D lattices are shown below: The ...
Camps's user avatar
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20 votes
1 answer
156 views

What class of materials are closest to realizing the tunable coupling Hamiltonian?

From a physics point of view, there is an effective (approximation to second-order coupling Jaynes-Cummings) Hamiltonian of the form [1] \begin{equation} H=\sum_j\omega_j(t)\sigma_j^z+\sum_{\langle i,...
Siddhant Singh's user avatar

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