First-principles linear muffin-tin orbital atomic-sphere approximation calculations in real space

1991 ◽  
Vol 44 (24) ◽  
pp. 13283-13290 ◽  
Author(s):  
Pascoal R. Peduto ◽  
Sonia Frota-Pessa ◽  
Michael S. Methfessel
Keyword(s):  
First Principles ◽  
Real Space ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Linear Muffin Tin Orbital

scholarly journals First-principles Dzyaloshinskii–Moriya interaction in a non-collinear framework

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
R. Cardias ◽  
A. Szilva ◽  
M. M. Bezerra-Neto ◽  
M. S. Ribeiro ◽  
A. Bergman ◽  
...  
Keyword(s):  
First Principles ◽  
Real Space ◽  
Orbit Coupling ◽  
Magnetic Configuration ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Moriya Interaction

AbstractWe have derived an expression of the Dzyaloshinskii–Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space—linear muffin-tin orbital—atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

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