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Topics - ainunK

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Sir, sorry to disturb you. Can you please explain me how to introduce and set this :-

1) All the atoms in considered geometries are fully relaxed to change their individual position until the force convergence criteria of 0.05 eV/A is achieved.

2) In order to avoid any Columbic interaction between the periodic images of ribbon in the transverse directions, a large vacuum space of 10A is considered.

3) How to setting the camera and swap axes to get into this example direction (attached). I only managed to get z and y-axis right.

Im currently studying about BNNR. I really appreciate if anyone can tell me this. Thankyou

Questions and Answers / Z-BNNR Bandstructure
« on: September 7, 2021, 18:33 »
Hi Sir,

Im currently studying Z-BNNR from this paper "Band Gap Engineering by Carbon doping in Boron Nitride Nanoribbons: First Principle study by Satyendra Singh Chauhan, Shobhna Ferwani".

The attachment files below are the results of Z-BNNR pristine that I tried to follow and study like the one in the paper.  I think i have followed the method steps shown in the paper. Sadly, I didnt get the same bandstructure of pristine Z-BNNR as in paper. Am i missing some importance steps ?

Also I have another question, Sir. What are actually the best calculator for BNNR ?

Sir, Im appreciate if you can guide and advise me what should i do next. Thankyou so much :)

Questions and Answers / The setting of Interatomic
« on: September 2, 2021, 01:23 »

Is there any setting to determine whether the interatomic to form chemical bonding or not ?

Hi everyone,

I have a question about how to get the range of x-axis from the bandstructure ?
Below i have attached the image of bandstructure. Thankyou :)

Questions and Answers / CNT Schottky diode
« on: August 11, 2021, 21:26 »
Hi Sir,

Im currently studying CNT schottky diode from this paper "A Comprehensive Atomic Study of Carbon Nanotube Schottky Diode Using First Principles Approach Ping Bai,   Kai Tak Lam,   Erping Li ,  Chang, K.K .

I have successfully build the cnt structure and Al atoms separately. Then i created the interface between cnt and Al through interface builder under builders section. However, the structure doesnt look right.  I also tried to merge it  through merge cells under bulk tools section, to see if i can solve. But the structure is still wrong. Therefore, my question is how to get the device of cnt schottky diode like the one in the paper. How can i make it overlap on the left electrode?
I really hope someone can help and advice me what should i do next. Thank you so much.

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 . 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  and

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])

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, the periodic table shows both carbon and hydrogen are diamagnetic.
In this paper , it didn't mention anything about ferromagnetic.

I hope someone can reply this and help me.

Questions and Answers / The different
« on: February 22, 2020, 10:20 »
Hi Sir,

I am very confused. What is the different or relation between magnetic configurations (like one is magnetized while other is non-magnetic) and conventional parallel/anti-parallel  magnetic configurations of GMR devices ?

Dear sir,

Im a newbie to Quantum ATK. I want to study on graphene (AGNR) based logic gates. I have difficulties to understand on how to set magnetization of the electrodes and where to set it in Quantum ATK. I want to set magnetization of left electrode to -1 (magnetized) and right electrode is set to 0 (non-magnetic).

General Questions / Graphene (spintronic).
« on: October 31, 2019, 09:31 »
Hi, i want to do graphene based spin logic gate. How do i set the spin up & spin down ? Could you help me out  :)

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