106
General Questions and Answers / Re: Question on bandstructure and DOS
« on: October 17, 2012, 13:10 »
i've sent the script to you by email
best
kaypu
best
kaypu
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107
General Questions and Answers / Question on bandstructure and DOS
« on: October 17, 2012, 09:13 »
Dear QuantumWise:
i've calculated a bulk system, the bandstructure and according Dos are in the attachement, in the band pic, the gap is in the Z,and bandgap is 1.0eV,but for DOS pic, during -0.5~0.5eV, there are still some DOS, why?
my system is one-dimensional, and the k-point is 1*1*9, all the script are made by VNL
best
i've calculated a bulk system, the bandstructure and according Dos are in the attachement, in the band pic, the gap is in the Z,and bandgap is 1.0eV,but for DOS pic, during -0.5~0.5eV, there are still some DOS, why?
my system is one-dimensional, and the k-point is 1*1*9, all the script are made by VNL
best
108
General Questions and Answers / Re: band structure of device configuration
« on: October 9, 2012, 12:31 »
got it
thanks professor zh and Anders
thanks professor zh and Anders
109
General Questions and Answers / Re: band structure of device configuration
« on: October 9, 2012, 05:30 »
can atk show the band structure of electrode in the system? how to do it?
110
General Questions and Answers / Re: Question about self-energy for scf and TE
« on: October 9, 2012, 02:09 »
i recalculate the scf with Direct, the problem is gone. thank you very much professor Anders.
111
General Questions and Answers / Question about self-energy for scf and TE
« on: October 7, 2012, 05:13 »
Dear QuantumWise:
i've got some problem about my system, there are some negetive Transmissionspectrum(TS) near Ef. i've found some way to deal with the problem in the forum. So, i change self-energy calculator to Direct for TS. but for SCF, i continue to use krylov for real, i got TS (named A). finally, the TS is unchanged, why?
If i use Direct for SCF and TS, and got TS(named B), is there some different between A and B?
i've got some problem about my system, there are some negetive Transmissionspectrum(TS) near Ef. i've found some way to deal with the problem in the forum. So, i change self-energy calculator to Direct for TS. but for SCF, i continue to use krylov for real, i got TS (named A). finally, the TS is unchanged, why?
If i use Direct for SCF and TS, and got TS(named B), is there some different between A and B?
112
General Questions and Answers / Re: Questions on Local density of states(LDOS)
« on: October 2, 2012, 03:52 »
thank you so much professor zh.
113
General Questions and Answers / Questions on Local density of states(LDOS)
« on: October 1, 2012, 03:50 »
Dear QW team:
i read a paper PRL 99, 146802 (2007) some days before, i've a question on Fig.5(e). They have obtained the LDOS in the energy window [0.5 eV, 0.5 eV], but as far as i know, in atk, we can only plot LDOS in a centain energy (for example:Ef). I want to know how to plot LDOS in a energy window.
thanks
kay
i read a paper PRL 99, 146802 (2007) some days before, i've a question on Fig.5(e). They have obtained the LDOS in the energy window [0.5 eV, 0.5 eV], but as far as i know, in atk, we can only plot LDOS in a centain energy (for example:Ef). I want to know how to plot LDOS in a energy window.
thanks
kay
114
General Questions and Answers / Graphene convergence
« on: June 27, 2011, 14:35 »
Dear everyone:
I've got a problem about Graphene convergence, this is my py script.
In the Electrodes Calculation and Equivalent Bulk Calculation (Initial Density for TwoProbe,
it converge well, but in two-probe calculation, it doesn't work well
this is the calculation process:
sc 1 : q = 482.55087 e dRho = 5.4297E-01
sc 2 : q = 465.94638 e dRho = 8.9014E+02
sc 3 : q = 488.77028 e dRho = 8.9009E+02
sc 4 : q = 491.19750 e dRho = 6.2499E-01
sc 5 : q = 497.45857 e dRho = 2.9714E+00
sc 6 : q = 495.12513 e dRho = 1.2585E+00
sc 7 : q = 493.84228 e dRho = 5.4206E+02
sc 8 : q = 491.72195 e dRho = 3.3873E+02
sc 9 : q = 494.09409 e dRho = 6.1353E+02
......
what' wrong with the system?
I've got a problem about Graphene convergence, this is my py script.
In the Electrodes Calculation and Equivalent Bulk Calculation (Initial Density for TwoProbe,
it converge well, but in two-probe calculation, it doesn't work well
this is the calculation process:
sc 1 : q = 482.55087 e dRho = 5.4297E-01
sc 2 : q = 465.94638 e dRho = 8.9014E+02
sc 3 : q = 488.77028 e dRho = 8.9009E+02
sc 4 : q = 491.19750 e dRho = 6.2499E-01
sc 5 : q = 497.45857 e dRho = 2.9714E+00
sc 6 : q = 495.12513 e dRho = 1.2585E+00
sc 7 : q = 493.84228 e dRho = 5.4206E+02
sc 8 : q = 491.72195 e dRho = 3.3873E+02
sc 9 : q = 494.09409 e dRho = 6.1353E+02
......
what' wrong with the system?
115
General Questions and Answers / Re: total Charge is not conserved in two probe SCF calculation
« on: April 14, 2011, 17:42 »
the lost of the charge can be considered as the alignment of the Fermi energy,
alignment means the Fermi energy of the electrode and the scattering area, is that right?
alignment means the Fermi energy of the electrode and the scattering area, is that right?
116
General Questions and Answers / Re: help me transmission spectrum
« on: March 18, 2011, 16:52 »
thank you very much blom and nordland
117
General Questions and Answers / help me transmission spectrum
« on: March 16, 2011, 15:21 »
look at this Fig, the transmission coefficient is larger than 2 in the transmission spectrum is it right?
118
General Questions and Answers / Re: a question about transmission spectrum
« on: March 12, 2011, 15:05 »
thank you zh
how to evaluated from the number of bands crossing the Fermi level? can you give me some references? thank you
how to evaluated from the number of bands crossing the Fermi level? can you give me some references? thank you
119
General Questions and Answers / a question about transmission spectrum
« on: March 11, 2011, 15:52 »
Dear everyone:
i have a question about transmission spectrum. In my opinion, a transmission channel has a maximum quantum conductance G0, Consider a channel with two spin-degenerate levels, the maximum quantum conductance is 2G0,
in my two probe system, i calculate the transmission spectrum from -2eV to 2eV,
the question is :
the transmission coefficient from -1.5eV to 1eV is larger than 2, is it right?
i have a question about transmission spectrum. In my opinion, a transmission channel has a maximum quantum conductance G0, Consider a channel with two spin-degenerate levels, the maximum quantum conductance is 2G0,
in my two probe system, i calculate the transmission spectrum from -2eV to 2eV,
the question is :
the transmission coefficient from -1.5eV to 1eV is larger than 2, is it right?
120
General Questions and Answers / Re: Question on the alignment of Fermi energy
« on: January 17, 2011, 17:29 »
thank you very much