Spin-orbit coupling effect on pressure-induced phase transitions, magnetic, and electronic properties in YFeO3: A first-principles study

2022 ◽  
pp. 111454
Author(s):  
Zhang-Yao Xing ◽  
Xiao-Yu Kuang ◽  
Ai-Jie Mao ◽  
Hao Tian ◽  
Miao Yu ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Study

A first principles study of the spin–orbit coupling effect in LiM (M = Na, K, Rb, Cs) molecules

2020 ◽  
Vol 22 (4) ◽  
pp. 2295-2306 ◽  
Author(s):  
S. V. Kozlov ◽  
E. A. Bormotova ◽  
A. A. Medvedev ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov ◽  
...  
Keyword(s):  
First Principles ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Scalar State ◽  
First Principles Study ◽  
Level Of Confidence ◽  
Experimental Level

Both fully relativistic and scalar-state based perturbation models provided the spin–orbit functions of the LiM (M = Na, K, Rb, Cs) molecules at almost experimental level of confidence.

Stable structures and superconductivity of an At–H system at high pressure

2018 ◽  
Vol 20 (38) ◽  
pp. 24783-24789 ◽  
Author(s):  
Ziji Shao ◽  
Yanping Huang ◽  
Defang Duan ◽  
Yanbin Ma ◽  
Hongyu Yu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Orbit Coupling ◽  
First Principles Calculation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Stable Structures

The phase diagram, electronic properties and superconductivity of an At–H system at high pressure are investigated through first principles calculation considering the effect of spin–orbit coupling (SOC).

A spin–orbit coupling-induced two-dimensional electron gas in BiAlO3/SrTiO3 heterostructures

2020 ◽  
Vol 22 (5) ◽  
pp. 3122-3127
Author(s):  
J. J. Pulikkotil
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
First Principles Study ◽  
Dimensional Electron Gas

Both LaAlO3 and BiAlO3 are isostructural, isoelectronic and band insulators. Hence, first principles study using supercells are performed to determine the emergence of two-dimensional electron gas at the interface of BiAlO3/SrTiO3 heterostructures.

First principles study of the effect of spin-orbit coupling on thermoelectric properties of Bismuth telluride

2020 ◽  
Vol 1182 ◽  
pp. 112851
Author(s):  
M.Z. Mohyedin ◽  
M.F.M. Taib ◽  
A. Radzwan ◽  
A. Shaari ◽  
M. Mustaffa ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Bismuth Telluride ◽  
First Principles ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Study
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