Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Cl ): First‐principles calculations

2022 ◽  
Author(s):  
Smahane Dahbi ◽  
Najim Tahiri ◽  
Omar El Bounagui ◽  
Hamid Ez‐Zahraouy
Keyword(s):  
First Principles ◽  
Orbit Coupling ◽  
Double Perovskites ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Photovoltaic Properties ◽  
Free Vacancy

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.

Switchable electronic and enhanced magnetic properties of CrI3 edges

2021 ◽  
Author(s):  
Guohui Yang ◽  
Rui Wang ◽  
Mei Ge ◽  
Miaomiao Guo ◽  
Jicui Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Orbit Coupling ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Electron Counting ◽  
Counting Model

The first-principles calculations with spin–orbit coupling suggest that, the thermodynamic stabilities of CrI3 nano ribbon can be understood through the octahedron ligand field and electron counting model.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

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