Hi Sir,
Currently, I'm studying graphene (AGNR) based spin logic gates. Im using this paper as a guide for me, here is the link
https://doi.org/10.1063/1.3562320 . I know i want to study AGNR, but since the paper is using ZGNR, i also want to know ZGNR. Thefore, i have a few questions to ask. Please i really need your help and guidance
1. To set the magnetization, i need to set it using Initial state right? I have been followed these two tutorials
https://docs.quantumatk.com/tutorials/fe_mgo_fe/fe_mgo_fe.html and
https://docs.quantumatk.com/tutorials/transmission_atomic_chain/transmission_atomic_chain.html.
Right now, im focusing to get the NOT logic gate first. To get NOT logic gate, i need to set the magnetic configuration to [1,0] where the magnetization of left electrode is set to 1 and right electrode is set to 0 (non-magnetic). Both electrodes contain elements of carbon and hydrogen.I have tried it, but i didnt get the same results like the paper have obtained.
This is some of the scripts i have done;
# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------
# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------
# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 17.1043, 0.0]*Angstrom
vector_c = [0.0, 0.0, 4.92200342]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
left_electrode_elements = [Hydrogen, Carbon, Carbon, Carbon, Carbon, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Hydrogen, Carbon, Carbon, Carbon, Carbon, Hydrogen,
Carbon, Carbon, Carbon, Carbon]
# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
initial_spin = InitialSpin(scaled_spins=[1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0])
device_configuration.setCalculator(
calculator,
initial_spin=initial_spin,
2. Next, do i need to setup ferromagnetic configuration? Since I'm using fully ZGNR where the elements are only carbon and hydrogen.
Due to this info
https://www.doitpoms.ac.uk/tlplib/ferromagnetic/printall.php, the periodic table shows both carbon and hydrogen are diamagnetic.
In this paper
https://doi.org/10.1063/1.3562320 , it didn't mention anything about ferromagnetic.
I hope someone can reply this and help me.
