scholarly journals Evidence from first-principles calculations for orbital ordering in Ba2NaOsO6 : A Mott insulator with strong spin-orbit coupling

2019 ◽  
Vol 100 (24) ◽  
Author(s):  
R. Cong ◽  
Ravindra Nanguneri ◽  
Brenda Rubenstein ◽  
V. F. Mitrović
Keyword(s):  
First Principles ◽  
Mott Insulator ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Orbital Ordering ◽  
Strong Spin

SPIN-ORBIT COUPLING IN GRAPHENE UNDER UNIAXIAL STRAIN: TIGHT-BINDING APPROACH AND FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (11) ◽  
pp. 823-830 ◽  
Author(s):  
BAIHUA GONG ◽  
XIN-HUI ZHANG ◽  
ER-HU ZHANG ◽  
SHENG-LI ZHANG
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tight Binding ◽  
Uniaxial Strain ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Binding Model ◽  
Tight Binding Approximation

Tuning the spin-orbit coupling (SOC) in graphene is highly desired for its application in spintronics. In this paper, we calculated the band gap induced by SOC in graphene under uniaxial strain from a tight-binding model, and found that the band gap has a monotonic increasing dependence on the strain in the range of -20% to 15%. Our results suggest that strain can be used as a reversible and controllable way to tune the SOC in graphene. First-principles calculations were performed, confirming the results of tight-binding approximation.

Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47953-47958 ◽  
Author(s):  
San-Dong Guo
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

We investigate the electronic structures and thermoelectric properties of a recently synthesized half-Heusler ZrNiPb compound by using a generalized gradient approximation (GGA) and GGA plus spin–orbit coupling (GGA + SOC).

Magnetism in olivine-type LiCo1−xFexPO4cathode materials: bridging theory and experiment

2015 ◽  
Vol 17 (46) ◽  
pp. 31202-31215 ◽  
Author(s):  
Vijay Singh ◽  
Yelena Gershinsky ◽  
Monica Kosa ◽  
Mudit Dixit ◽  
David Zitoun ◽  
...  
Keyword(s):  
First Principles ◽  
Qualitative Agreement ◽  
Magnetic Moments ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Theory And Experiment

This work demonstrates that inclusion of spin–orbit coupling in first-principles calculations is essential to obtain qualitative agreement with the observed effective magnetic moments in LiCo1−xFexPO4.

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