Author Topic: Confused on DOS  (Read 5931 times)

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Offline jdgayles16

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Confused on DOS
« on: July 9, 2010, 19:33 »
I was wondering is the DOS normalized by the volume of the unit cell?

also could some one explain more on the comment from the manual
Quote
The atoms in the central region which have equivalent electrode atoms (the so called surface atoms, which are the first left_electrode_number_atoms and the last right_electrode_number_atoms ), are not included in the DOS.

Offline kstokbro

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Re: Confused on DOS
« Reply #1 on: July 9, 2010, 20:28 »
The DOS is  number of electrons/ energy, i.e. unit 1/eV. If you integrate it over the energy to the fermi level, you get the total number of electrons in you system.

For a DeviceConfiguration we only calculate the DOS for interior atoms, i.e. if you have 20 atoms in the central region, and you have 4 in the left electrode and 6 in the right electrode, we do only calculate dos for atom number 4-13 in the central region
for technical reasons we cannot calculate the dos for atom 0-3 and 14-19,


Offline jdgayles16

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Re: Confused on DOS
« Reply #2 on: July 9, 2010, 20:48 »
Thanks  :)

Do you know what the unit of the DOS were in the previous version (ATK 2008.10)?

Offline jdgayles16

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Re: Confused on DOS
« Reply #3 on: July 9, 2010, 20:58 »
Sorry Im still confused

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The DOS is  number of electrons/ energy, i.e. unit 1/eV. If you integrate it over the energy to the fermi level, you get the total number of electrons in you system.

I calculated the DOS for my unit cell(picture1) and there are more states than in my central region(deviceDOS) but I should definitely have more states in my central region, Is it because of the number of kpoints?


Offline kstokbro

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Re: Confused on DOS
« Reply #4 on: July 9, 2010, 23:40 »
send you system, that will help explaining it,
remember the first and last atoms of central region are not included in the device DOS

Offline jdgayles16

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Re: Confused on DOS
« Reply #5 on: July 12, 2010, 18:00 »
In the Future do you think it would be possible to get the DOS in the surface layers?