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10

Yes, broken symmetry solutions do break time-reversal symmetry, and that's one of the reasons why they are unphysical when the total magnetic moment of the system is 0 (although they are physical when the total magnetic moment is not 0, due to spin polarization). The reason is that, suppose you have a spin polarized $M_S=0$ state, then if you flip the spin ...

4

Pymatgen can definitely do what you are asking for. You can find several algorithms under the pymatgen.symmetry.kpath module here. I include a minimal example below using the new method from Munro et al. implemented in Pymatgen: from pymatgen.core import Structure from pymatgen.symmetry.kpath import KPathLatimerMunro struc = Structure.from_file('myfilename....

7

If you are really interested in learning how to generate the path, I strongly advice you to avoid using any automatic tool like suggested in previous answers. In the Wiki page entitle Brillouin zone you can find the first Brillouin zone for each one of the Bravais lattice. This Wiki is based on the following paper: Setyawan, Wahyu; Curtarolo, Stefano (2010)....

11

If the crystal unit cell is in a format readable by ASE, then you can use code that looks approximately like so: from ase.io import read atoms = read("myfilename.xyz") bandpath = atoms.cell.bandpath() This bandpath object will have the relevant attributes to play with (kpoint coordinates, special point labels, special point coordinates, etc). ...

4

Quantum confinement is a kind of physical effect, which describes the change of electronic and optical properties when the material sampled is of sufficiently small size----typically 10 nanometers or less. For layered TMDC materials, when the materials are downsized to the 2D limit, the dielectric screening environment will be reduced significantly, and ...

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