Questions tagged [2d-lattice]

For questions related to 2-dimensional materials which are periodic, i.e. crystalline.

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17
votes
2answers
296 views

Berry's curvature and magnetic moment in TMDCs

I am studying the transition metal dichalcogenides (TMDCs) and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry ...
8
votes
1answer
121 views

When to use pseudohydrogens to passivate a slab?

I often see some papers that don't use pseudohydrogen passivating the slab's bottom side when doing DFT simulation on the metal oxide's surface, for example, the following description is from a paper ...
14
votes
3answers
391 views

When do I use the lattice parameters obtained computationally vs experimentally?

I have been trying to simulate the properties of Bi2Se3. But the lattice parameters given in Materials Project (which I believe is obtained computationally) is inconsistent with that of experimental ...