QuantumATK Forum
Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
News:
QuantumATK W-2024.09 version released on Sep 9, 2024
Home
Help
Search
Login
Register
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
spin orbit interaction
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: spin orbit interaction (Read 7483 times)
0 Members and 1 Guest are viewing this topic.
zzhang
Regular QuantumATK user
Posts: 11
Reputation: 0
spin orbit interaction
«
on:
October 8, 2009, 01:56 »
Hello All,
Is it possible to do a calculation of a bulk structure with spin-orbit interaction with ATK?
Thanks,
Zhiyong
Logged
zh
Supreme QuantumATK Wizard
Posts: 1141
Reputation: 24
Re: spin orbit interaction
«
Reply #1 on:
October 8, 2009, 02:28 »
The functionality is not implemented in the current version of ATK. To include the spin-orbit coupling in ATK, the fully relativistic pseudoptential should be generated first. In addition, the spin-obit term should be included in the Kohn-Sham Hamiltonian of bulk system. The details for implementing the spin-orbit couping in LCAO method could be found in this paper:
L. F-Seivane et al,
J. Phys.: Cond.Matt. 18, 7999 (2006)
Logged
zzhang
Regular QuantumATK user
Posts: 11
Reputation: 0
Re: spin orbit interaction
«
Reply #2 on:
October 8, 2009, 03:28 »
Thanks! Does the non-collinear spin dependent calculations take into spin-orbit effects? If not are there any plans to implement it in the future?
Zhiyong
Logged
Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5576
Country:
Reputation: 96
Re: spin orbit interaction
«
Reply #3 on:
October 8, 2009, 03:41 »
There are plans to include non-collinear spin, although it's not certain exactly when. This is, afaIk, unrelated to the spin-orbit coupling, however.
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
spin orbit interaction