First principles calculations of the electric field gradient tensors of Ba2NaOsO6, a Mott insulator with strong spin orbit coupling

2020 ◽  
Vol 32 (40) ◽  
pp. 405802
Author(s):  
Rong Cong ◽  
Ravindra Nanguneri ◽  
Brenda Rubenstein ◽  
V F Mitrović
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
First Principles ◽  
Mott Insulator ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Strong Spin

A 57Fe Mössbauer study of Fe2As: a magnetically induced electric-field-gradient asymmetry

1985 ◽  
Vol 63 (12) ◽  
pp. 1540-1547 ◽  
Author(s):  
D. G. Rancourt ◽  
J. M. Daniels ◽  
H-Y. Lam
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Antiferromagnetic Phase ◽  
Mössbauer Study ◽  
Temperature Range ◽  
Time Period ◽  
Two Factors

The 57Fe Mössbauer spectrum of Fe2As has been measured in the temperature range 25–456 K. Evidence is found for two factors that affect the spectrum and that had been neglected in earlier investigations. These are (i) spin relaxation in a time period that is short compared with the characteristic Mössbauer measurement time and (ii) an anisotropy induced in the electric field gradient at the 57Fe nuclei, by the Weiss molecular field, via the spin orbit coupling. Taking these factors into account, we find that the Mössbauer spectra give consistent and physically reasonable parameters over the whole temperature range. There is also agreement with previous neutron-diffraction studies in that the spins in the antiferromagnetic phase are perpendicular to the c axis. The disagreements reported in earlier studies are seen to arise from a neglect of these factors.

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).

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