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Electronic properties of 2D and 1D systems
Now we want to deal with systems of reduced dimensionality, e.g. periodic in one or two dimension but isolat * Isolating the system in the non-periodic dimension as seen in [[Electronic properties of isolated molecules]], so inserting an amount of vacuum in the supercell.

3 KB (403 words) - 18:20, 1 April 2021

Electronic properties of graphene
#REDIRECT [[Electronic properties of 2D and 1D systems]]

56 bytes (8 words) - 11:21, 1 April 2021
Solution LAB3 hBN
* Back to the previous page: [[Electronic properties of 2D and 1D systems#Exercise 2: Hexagonal Boron Nitrite (hBN) ]]

482 bytes (78 words) - 18:11, 15 March 2022
LabQSM
...Simulation of Materials''' (LabQSM), a university (master-level) class on electronic structure methods, with a particular focus on density functional theory (DF ...n extensively used in Master degree in Physics of the University of Modena and Reggio Emilia (UniMoRe), fall terms.

1 KB (158 words) - 11:22, 1 April 2021
Solution LAB3 CNT
* Back to the previous page: [[Electronic properties of 2D and 1D systems#Exercise 3: A small Carbon nanotube (CNT)]] Suggestions: (Use ibrav=8, set an arbitrary amount of vacuum, and set cilldm(3)=c/a)

959 bytes (158 words) - 20:05, 1 April 2021
Solution LAB3 graphene
* Back to the previous page: [[Electronic properties of 2D and 1D systems#Exercise 1: Graphene]] ...attice and we can define the unit cell by considering an hexagonal lattice and two atoms per cell. The CC distance is 0.142nm. An input file can be set us

2 KB (283 words) - 17:24, 1 April 2021