1
General Questions and Answers / Re: zigzag silicene nanoribbon (ZSiNR) junction
« on: December 5, 2019, 10:08 »
Please reply. why attached script is showing error message?
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2
General Questions and Answers / Re: zigzag silicene nanoribbon (ZSiNR) junction
« on: November 28, 2019, 14:36 »
Please ensure that the script is correct and will work well with higher version of atk?
Further, if it working well then which trial version is useful either semiconductors or materials/ academics.
Further, if it working well then which trial version is useful either semiconductors or materials/ academics.
3
General Questions and Answers / Re: zigzag silicene nanoribbon (ZSiNR) junction
« on: November 28, 2019, 07:04 »
PFA
4
General Questions and Answers / zigzag silicene nanoribbon (ZSiNR) junction
« on: November 27, 2019, 15:30 »
hello all,
I have constructed ZSiNR-biphenyl-ZSiNR junction geometry. But when I optimize it, then it shows an error message. Geometry with script and error message are attached herewith.
Please reply what I did wrong???
how I can get optimized geometry of ZSiNR-biphenyl-ZSiNR junction???
I have constructed ZSiNR-biphenyl-ZSiNR junction geometry. But when I optimize it, then it shows an error message. Geometry with script and error message are attached herewith.
Please reply what I did wrong???
how I can get optimized geometry of ZSiNR-biphenyl-ZSiNR junction???
5
General Questions and Answers / SET
« on: July 6, 2019, 09:20 »
Hello everyone,
I want to know how to calculate charge state against gate voltage, and charge state against drain voltage plot for single electron transistor model.
Also, is it possible to calculate transmission spectrum and IV curve for SET model using ATK-VNL.
Please do reply.
Thanks in advance!
I want to know how to calculate charge state against gate voltage, and charge state against drain voltage plot for single electron transistor model.
Also, is it possible to calculate transmission spectrum and IV curve for SET model using ATK-VNL.
Please do reply.
Thanks in advance!
6
General Questions and Answers / Re: how to calculate alignment of magnetic moment in electrode in two probe geometry
« on: January 17, 2018, 17:58 »
Thank You Jess.
I have calculated transmission spectra for parallel spin and getting the result attached herewith. I want to know in this spectra, is the black color spectra show spin up results and red color shows spin down results?
One more thing is that after calculating this spectra I run the script shown below to calculate the I-V curve. The calculated I-V shows sum current. But I want to calculate spin up and spin down current separately. How I can do this? what script I should use so that I will get spin up and spin down current ?
#read in the 0 V configuration
device_configuration = nlread("Ni_parallel.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()
# Define bias voltages
voltage_list=[0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 0.0, -0.2, -0.4, -0.6, -0.8, -1.0, -1.2, -1.4, -1.6, -1.8, -2.0]*Volt
#make loop
for voltage in voltage_list:
# Set new calculator with modified electrode voltages on the configuration
# use the self consistent state of the old calculation as starting input.
device_configuration.setCalculator(
calculator(electrode_voltages=(-0.5*voltage, 0.5*voltage)),
initial_state=device_configuration)
# Calculate the transmission spectrum
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-4,4,101)*eV,
kpoints=MonkhorstPackGrid(1,1),
)
#save the results
nlsave('Ni_parallel.nc', device_configuration)
nlsave('Ni_parallel.nc', transmission_spectrum)
I have calculated transmission spectra for parallel spin and getting the result attached herewith. I want to know in this spectra, is the black color spectra show spin up results and red color shows spin down results?
One more thing is that after calculating this spectra I run the script shown below to calculate the I-V curve. The calculated I-V shows sum current. But I want to calculate spin up and spin down current separately. How I can do this? what script I should use so that I will get spin up and spin down current ?
#read in the 0 V configuration
device_configuration = nlread("Ni_parallel.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()
# Define bias voltages
voltage_list=[0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 0.0, -0.2, -0.4, -0.6, -0.8, -1.0, -1.2, -1.4, -1.6, -1.8, -2.0]*Volt
#make loop
for voltage in voltage_list:
# Set new calculator with modified electrode voltages on the configuration
# use the self consistent state of the old calculation as starting input.
device_configuration.setCalculator(
calculator(electrode_voltages=(-0.5*voltage, 0.5*voltage)),
initial_state=device_configuration)
# Calculate the transmission spectrum
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-4,4,101)*eV,
kpoints=MonkhorstPackGrid(1,1),
)
#save the results
nlsave('Ni_parallel.nc', device_configuration)
nlsave('Ni_parallel.nc', transmission_spectrum)
7
General Questions and Answers / how to calculate alignment of magnetic moment in electrode in two probe geometry
« on: January 2, 2018, 16:38 »
Hello all,
In two probe geometry how I can calculate the transport dependence on the alignment of magnetic moments in the Ni electrodes?
Please help!
Regards,
Sweta
In two probe geometry how I can calculate the transport dependence on the alignment of magnetic moments in the Ni electrodes?
Please help!
Regards,
Sweta
8
General Questions and Answers / Re: properties of perovskite structure
« on: October 6, 2017, 03:32 »
Please send me link to calculate optical properties of perovskite structure
9
General Questions and Answers / properties of perovskite structure
« on: October 5, 2017, 20:23 »
Hello everryone,
I want to know what properties of perovskite structure can be calculated using ATK-VNL? Can we calculate structural, electronic, optical properties like refractive index, dielectric constant for perovskite structure using ATK-VNL?
Thanks!
Regards,
Sweta
I want to know what properties of perovskite structure can be calculated using ATK-VNL? Can we calculate structural, electronic, optical properties like refractive index, dielectric constant for perovskite structure using ATK-VNL?
Thanks!
Regards,
Sweta
10
General Questions and Answers / Re: spin transport study in two probe geometry
« on: September 29, 2017, 13:19 »
Thank you!
Is there any manual or other thing related to that?
Is there any manual or other thing related to that?
11
General Questions and Answers / spin transport study in two probe geometry
« on: September 24, 2017, 07:20 »
Hello everyone,
In two probe geometry, I have used a molecule sandwiched between Ni electrodes for the calculation of transport properties. Now I want to analyze the spin effect on DOS.
How is it possible? What parameter I have to change for molecule, anchoring groups and electrodes?
In two probe geometry, I have used a molecule sandwiched between Ni electrodes for the calculation of transport properties. Now I want to analyze the spin effect on DOS.
How is it possible? What parameter I have to change for molecule, anchoring groups and electrodes?
12
General Questions and Answers / perovskite CH3NH3PbI3 study througk ATK-VNL
« on: February 2, 2017, 07:03 »
Hello all,
I want to build perovskite CH3NH3PbI3 structure and study its band structure througk ATK-VNL. Is that possible??? If yes, then please explain or send me the useful link regarding the same.
Thanks
Sweta
I want to build perovskite CH3NH3PbI3 structure and study its band structure througk ATK-VNL. Is that possible??? If yes, then please explain or send me the useful link regarding the same.
Thanks
Sweta
13
General Questions and Answers / Re: asymmetric molecular junctions
« on: May 30, 2016, 14:02 »
Thanks Blom for reply.
I build structure similar to M5 of the previous attached file. I took left electrode of armchair graphene of width 7 and right electrode of Au (3x3). When it drag into interface and create then right Au becomes (6x6) i.e. six atoms in vertical direction. why it happens???
I build structure similar to M5 of the previous attached file. I took left electrode of armchair graphene of width 7 and right electrode of Au (3x3). When it drag into interface and create then right Au becomes (6x6) i.e. six atoms in vertical direction. why it happens???
14
General Questions and Answers / Re: asymmetric molecular junctions
« on: May 23, 2016, 11:09 »
Thank you for your reply.
I want to build hetero-junctions in ATK, some images of which are attached herewith. Can anyone help how to build these junctions in ATK???
I want to build hetero-junctions in ATK, some images of which are attached herewith. Can anyone help how to build these junctions in ATK???
15
General Questions and Answers / asymmetric molecular junctions
« on: May 20, 2016, 12:27 »
Hello all,
I am working on asymmetric molecular junctions. I want to take left side electrode of some metal Au (say), a molecule in the middle connecting to the electrodes through some anchoring group. I want to know what are the possibilities of taking right side electrode.
Can we build junction by taking right electrode like graphene, nanotube, Au/Ag interface etc. Please suggest me the possibilities of asymmetric junction that use two different type of electrodes which can be build in ATK-VNL.
Thanks in advance!
I am working on asymmetric molecular junctions. I want to take left side electrode of some metal Au (say), a molecule in the middle connecting to the electrodes through some anchoring group. I want to know what are the possibilities of taking right side electrode.
Can we build junction by taking right electrode like graphene, nanotube, Au/Ag interface etc. Please suggest me the possibilities of asymmetric junction that use two different type of electrodes which can be build in ATK-VNL.
Thanks in advance!