31
General Questions and Answers / can ATK set the value of magnetic moment
« on: April 16, 2016, 04:12 »
Thankyou
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32
General Questions and Answers / Re: How to plot bond Mulliken populations?
« on: April 3, 2016, 04:08 »
Thank you very much!
33
General Questions and Answers / Re: How to plot bond Mulliken populations?
« on: April 2, 2016, 10:15 »
In my MullikenPopulation.txt ,there are 53 atoms.
this is my code:
# -------------------------------------------------------------
# Analysis from File
# -------------------------------------------------------------
mulliken_population = nlread('In-MoS2.nc', object_id='gID011')[0]
nlprint(mulliken_population)
#print partial occupations
print 'In ',mulliken_population.atoms()[30],
print ' | ',mulliken_population.orbitals()[30]
print
print 'S ',mulliken_population.atoms()[36],
print ' | ',mulliken_population.orbitals()[36]
print
#print mulliken population of bond
print 'In-S bond ',mulliken_population.bond(30,36)
# -------------------------------------------------------------
# Error file
# -------------------------------------------------------------
The error file is:
Traceback (most recent call last):
File "bond.py", line 10, in <module>
print 'In ',mulliken_population.atoms()[30],
IndexError: list index out of range
this is my code:
# -------------------------------------------------------------
# Analysis from File
# -------------------------------------------------------------
mulliken_population = nlread('In-MoS2.nc', object_id='gID011')[0]
nlprint(mulliken_population)
#print partial occupations
print 'In ',mulliken_population.atoms()[30],
print ' | ',mulliken_population.orbitals()[30]
print 'S ',mulliken_population.atoms()[36],
print ' | ',mulliken_population.orbitals()[36]
#print mulliken population of bond
print 'In-S bond ',mulliken_population.bond(30,36)
# -------------------------------------------------------------
# Error file
# -------------------------------------------------------------
The error file is:
Traceback (most recent call last):
File "bond.py", line 10, in <module>
print 'In ',mulliken_population.atoms()[30],
IndexError: list index out of range
34
General Questions and Answers / Re: How to plot bond Mulliken populations?
« on: April 1, 2016, 16:26 »
How to get the value from the MullikenPopulation.txt calculated by ATK
35
General Questions and Answers / How to plot bond Mulliken populations?
« on: April 1, 2016, 12:53 »
Dear QuantumWise Staff,
How to plot the pic? Thank you very much
How to plot the pic? Thank you very much
36
General Questions and Answers / Re: Bandstructure superposition
« on: March 22, 2016, 09:06 »
The effective potentials of boundary(i . e . vacuum energy level in my slab model) are same.
Then i align the values of Fermi levels directly from the output files of calculations for different systems.
Am i right?
Can you explain it in detail?
Thank you very much!
Then i align the values of Fermi levels directly from the output files of calculations for different systems.
Am i right?
Can you explain it in detail?
Thank you very much!
38
General Questions and Answers / Bandstructure superposition
« on: March 21, 2016, 18:14 »
Dear QuantumWise Staff,
How to plot pic1(a)?
Are following steps right?
1.calculate the bandstructures of [MoS2 without contact] and [Au-MoS2 contact system] respectively
2.get the Fermi energy (Ef) of [MoS2 without contact] and [Au-MoS2 contact system] respectively
3. plot the bandstructure of [Au-MoS2 contact system], Ef is the Fermi energy of [Au-MoS2 contact system]
4.plot the bandstructure of [MoS2 without contact] and shift it by adding the difference in energy between the Fermi energy of[MoS2 without contact]and the Fermi energy of [Au-MoS2 contact system]
Thank you very much!
How to plot pic1(a)?
Are following steps right?
1.calculate the bandstructures of [MoS2 without contact] and [Au-MoS2 contact system] respectively
2.get the Fermi energy (Ef) of [MoS2 without contact] and [Au-MoS2 contact system] respectively
3. plot the bandstructure of [Au-MoS2 contact system], Ef is the Fermi energy of [Au-MoS2 contact system]
4.plot the bandstructure of [MoS2 without contact] and shift it by adding the difference in energy between the Fermi energy of[MoS2 without contact]and the Fermi energy of [Au-MoS2 contact system]
Thank you very much!
39
General Questions and Answers / Why different boundary conditions get different fermi level?
« on: March 17, 2016, 15:12 »
Why different boundary conditions get different fermi level?
examples are given as pic.1
examples are given as pic.1
40
General Questions and Answers / Re: Simulated current-voltage characteristics and extraction of n
« on: March 12, 2016, 05:35 »
1.In my device calculation（left electrode=Au-monolayer MoS2 topcontact;right electrode=monolayer MoS2）[PBE-GGA-DFTD2]
In my log file,
left electrode Fermi level = -2.820920 eV,
right electrode Fermi level = -3.757656 eV,
Equivalent Bulk Fermi level = -3.499385 eV,
Left electrode chemical potential = -2.820920 eV
Right electrode chemical potential = -2.820920 eV
Transmission Spectrum Report
Left electrode Fermi level = -2.820920 eV
Right electrode Fermi level = -2.820920 eV
Energy zero = -2.820920 eV
2.Then i split my device into 3 regions.To calculate two electrodes as bulk.
right electrode bulk(monolayer MoS2)[PBE-GGA]
Fermi level = -4.010094e+00
Unit = eV
left electrode bulk(Au-monolayer MoS2 topcontact)[PBE-GGA-DFTD2]
Fermi level = -2.763682e+00
Unit = eV
3.My question is what makes the difference(3.757656 4.010094)(2.820920 2.763682)
and when i shift the electrostatic difference potential,what value should i use?
Thanks for your time !
In my log file,
left electrode Fermi level = -2.820920 eV,
right electrode Fermi level = -3.757656 eV,
Equivalent Bulk Fermi level = -3.499385 eV,
Left electrode chemical potential = -2.820920 eV
Right electrode chemical potential = -2.820920 eV
Transmission Spectrum Report
Left electrode Fermi level = -2.820920 eV
Right electrode Fermi level = -2.820920 eV
Energy zero = -2.820920 eV
2.Then i split my device into 3 regions.To calculate two electrodes as bulk.
right electrode bulk(monolayer MoS2)[PBE-GGA]
Fermi level = -4.010094e+00
Unit = eV
left electrode bulk(Au-monolayer MoS2 topcontact)[PBE-GGA-DFTD2]
Fermi level = -2.763682e+00
Unit = eV
3.My question is what makes the difference(3.757656 4.010094)(2.820920 2.763682)
and when i shift the electrostatic difference potential,what value should i use?
Thanks for your time !
41
General Questions and Answers / Re: Simulated current-voltage characteristics and extraction of n
« on: March 9, 2016, 16:32 »
1.
I have created a new model like metal-semiconductor(different metal and semiconductor) interface in paper(http://arxiv.org/abs/1601.04651)
In my log file,
left electrode Fermi level = -2.820920 eV,
right electrode Fermi level = -3.757656 eV,
Equivalent Bulk Fermi level = -3.499385 eV,
Left electrode chemical potential = -2.820920 eV
Right electrode chemical potential = -2.820920 eV
Left electrode Fermi level = -2.820920 eV
Right electrode Fermi level = -2.820920 eV
Energy zero = -2.820920 eV
2.
I also calculated the bandstructure of the semiconductor(MoS2)
the difference in energy between the conduction band minimum of semiconductor and the Fermi energy=
CBM0=CBM-Ef=0.842 eV
3.
EDF-(i)+(ii)=EDF-the chemical potential of the right electrode(-2.820920 eV)+CBM0(0.842eV)=EDF+2.820920+0.842
4. are all right ?
Thank you very much!
I have created a new model like metal-semiconductor(different metal and semiconductor) interface in paper(http://arxiv.org/abs/1601.04651)
In my log file,
left electrode Fermi level = -2.820920 eV,
right electrode Fermi level = -3.757656 eV,
Equivalent Bulk Fermi level = -3.499385 eV,
Left electrode chemical potential = -2.820920 eV
Right electrode chemical potential = -2.820920 eV
Left electrode Fermi level = -2.820920 eV
Right electrode Fermi level = -2.820920 eV
Energy zero = -2.820920 eV
2.
I also calculated the bandstructure of the semiconductor(MoS2)
the difference in energy between the conduction band minimum of semiconductor and the Fermi energy=
CBM0=CBM-Ef=0.842 eV
3.
EDF-(i)+(ii)=EDF-the chemical potential of the right electrode(-2.820920 eV)+CBM0(0.842eV)=EDF+2.820920+0.842
4. are all right ?
Thank you very much!
42
General Questions and Answers / Questions about InAs p-i-n junction tutorial
« on: March 8, 2016, 14:57 »
Dear QuantumWise Staff,
I have read the tutorial (http://quantumwise.com/documents/tutorials/latest/InAsDevice/index.html/index.html).
But how to get the VBM (0.02) in pic2 from pic1?
In pic2 electron affinity (5.24 ) is different from the former one(5.085)(http://quantumwise.com/documents/tutorials/latest/InAsDevice/index.html/chap.nanowire.html#sect1.levels.eaff.left_ele)
Thank you very much!
I have read the tutorial (http://quantumwise.com/documents/tutorials/latest/InAsDevice/index.html/index.html).
But how to get the VBM (0.02) in pic2 from pic1?
In pic2 electron affinity (5.24 ) is different from the former one(5.085)(http://quantumwise.com/documents/tutorials/latest/InAsDevice/index.html/chap.nanowire.html#sect1.levels.eaff.left_ele)
Thank you very much!
43
General Questions and Answers / Re: Simulated current-voltage characteristics and extraction of n
« on: March 8, 2016, 14:54 »
I used a model (pic3)and get the LDOS(pic4).
Then how to plot the blue line like the one mentioned above?
Thank you very much!
Then how to plot the blue line like the one mentioned above?
Thank you very much!
44
General Questions and Answers / Re: Simulated current-voltage characteristics and extraction of n
« on: March 7, 2016, 07:26 »
How to plot the pic 2 and the BLUE line calculated by ATK?
Thank you very much!
Thank you very much!
45
General Questions and Answers / Re: Simulated current-voltage characteristics and extraction of n
« on: March 6, 2016, 08:25 »
How to plot this pic (1.jpg)in the article (http://arxiv.org/abs/1601.04651) by ATK?
The interface's current in different temperature?
Thank you very much!
The interface's current in different temperature?
Thank you very much!