16
General Questions and Answers / Resistance calculation
« on: March 31, 2018, 15:56 »
How to calculate resistance or resistivity of any material in vnl atk?
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17
General Questions and Answers / Brillouin zone route in bandstructure calculation
« on: March 30, 2018, 19:05 »
Hello sir ,
I am calculating the bandstructure of hydrogenated graphene , but the brillouin zone route not remains same as the graphene. What i have to do to get same brillouin zone route?
In case of hydrogenated graphene the brillouin zone route becomes (G, Z) instead of (G, M, K, G).
I am calculating the bandstructure of hydrogenated graphene , but the brillouin zone route not remains same as the graphene. What i have to do to get same brillouin zone route?
In case of hydrogenated graphene the brillouin zone route becomes (G, Z) instead of (G, M, K, G).
18
General Questions and Answers / Re: Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
« on: March 21, 2018, 16:24 »
I had made the interface of MoS2 monolayer/ Co2FeAl by taking the unit cell of each of them.
19
General Questions and Answers / Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
« on: March 20, 2018, 19:27 »
Hello sir
I am making the interface of Co2FeAl (001) and monolayer MoS2. When we are calculating the bandstructure of this interface we are not getting the M and K point in Brillouin Zone Route. What is the problem?
If we are calculating the bandstructure of MoS2 monolayer then the Brillouin Zone contain M and K point.
I have also preferred some paper in which they are showing the M and K point in the interface of Co /monolayer MoS2 and in the interface of Ni/monolayer MoS2.
https://doi.org/10.1088/2053-1583/aa5a99 and https://doi.org/10.1103/PhysRevB.95.075402
I am making the interface of Co2FeAl (001) and monolayer MoS2. When we are calculating the bandstructure of this interface we are not getting the M and K point in Brillouin Zone Route. What is the problem?
If we are calculating the bandstructure of MoS2 monolayer then the Brillouin Zone contain M and K point.
I have also preferred some paper in which they are showing the M and K point in the interface of Co /monolayer MoS2 and in the interface of Ni/monolayer MoS2.
https://doi.org/10.1088/2053-1583/aa5a99 and https://doi.org/10.1103/PhysRevB.95.075402
20
General Questions and Answers / Super cell and Unit cell
« on: March 3, 2018, 04:13 »
what is the difference between unit cell and super cell ?
21
General Questions and Answers / Cif file
« on: March 2, 2018, 17:47 »
Can any one provide me the cif file of B2 (partial order) and A2 (fully disorder) structure of Co2FeAl ?
22
General Questions and Answers / Heterojunction of two dimensional materials
« on: February 2, 2018, 14:32 »
How we can make hetero-junction of graphene and Boron nitride in VNL-ATK?
23
General Questions and Answers / Re: Phosphorene Nanotube
« on: January 16, 2018, 13:38 »
Hi,
Thank you for response, I have formed zig-zag and armchair nanotubes of phosphorene following the tutorials suggested by you. I have made armchair nanotube properly but while making zig-zag nanotube i am facing proble as bons are not connected as shown in papers. I have attached the file please have a look and suggest me how to make correct one.
Regards,
Abhishek
Thank you for response, I have formed zig-zag and armchair nanotubes of phosphorene following the tutorials suggested by you. I have made armchair nanotube properly but while making zig-zag nanotube i am facing proble as bons are not connected as shown in papers. I have attached the file please have a look and suggest me how to make correct one.
Regards,
Abhishek
24
General Questions and Answers / Phosphorene Nanotube
« on: January 14, 2018, 18:58 »
Hi Sir,
How to make phosphorene armchair and zigzag SWNT. Please provide tutorial.
Regards,
Vinayak Musle
How to make phosphorene armchair and zigzag SWNT. Please provide tutorial.
Regards,
Vinayak Musle
25
General Questions and Answers / HOMO-LUMO at different bias
« on: January 5, 2018, 14:10 »
How we can find Homo-Lumo gap at different bias in vnl-atk?
26
General Questions and Answers / Re: About Freestanding graphene
« on: January 5, 2018, 12:07 »
Actually i have done transport study on MoS2 monolayer which is free standing in between two electrodes and send my paper to a journal . But reviewer is asking about the stability (energetically stability) of free standing MoS2 monolayer . Please provide me some technical answer about this.
27
General Questions and Answers / TMR definition in optimistic and pessimistic scale
« on: January 4, 2018, 21:22 »
Why we measure TMR by using two different scale that is optimistic scale and pessimistic scale ? And what is being neglected by optimism ?
28
General Questions and Answers / About Freestanding graphene
« on: January 4, 2018, 19:36 »
By looking at Fig. 1 in paper https://doi.org/10.1007/s10948-015-3223-2, I get the impression that the graphene is a free-standing, totally unsupported monolayer surrounded by empty space. Is this energetically stable? Is this experimentally reproducible? Typically, two-dimensional materials such as graphene are deposited on a substrate that matches their atomic parameters. Epitaxial stress plays an important role in the behaviour of the material. Please comment.
29
General Questions and Answers / Re: Relativistic effects like spin orbit coupling
« on: January 4, 2018, 19:22 »
Please suggest some literature
30
General Questions and Answers / Re: Relativistic effects like spin orbit coupling
« on: January 3, 2018, 14:47 »
On what limitations of relativistic effects, we are not using it ?