QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc on April 17, 2010, 12:27

Title: spin current
Post by: Roc on April 17, 2010, 12:27

Dear everyone,
     When I test the spin transport properties of one molecule, the result gives only one current value, is it the total current(sum of I_up and I_down )? how to obtain the spin up and down current, respectively? (ATK version: 2008.10)

Thank you!

7.07082795363e-08 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV)   Spin-Up DOS (eV)   Spin-Down DOS (1/eV)
        -2.00          6642.5719              6420.9877
        -1.99         10509.3270             10542.2385
......................

Title: Re: spin current
Post by: zh on April 17, 2010, 13:38

When the current is obtained by calling "calculateCurrent(...)", the spin should be chosen. See an example demonstrated here:
http://www.quantumwise.com/documents/manuals/ATK-2008.10/ref.spintype.html (http://www.quantumwise.com/documents/manuals/ATK-2008.10/ref.spintype.html)

Quote

from ATK.KohnSham import *

scf = executeSelfConsistentCalculation(...)
up_current = calculateCurrent(scf,spin = Spin.Up)
down_current = calculateCurrent(scf,spin = Spin.Down)