First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1−x TM x N (TM = V, Cr, Mn, Fe)

2014 ◽  
Vol 27 (12) ◽  
pp. 2647-2654 ◽  
Author(s):  
F. Dahmane ◽  
A. Tadjer ◽  
B. Doumi ◽  
H. Aourag
Keyword(s):  
Magnetic Properties ◽  
First Principle ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations

First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

2018 ◽  
Vol 92 (7) ◽  
pp. 847-854
Author(s):  
Sabria Terkhi ◽  
Samir Bentata ◽  
Zoubir Aziz ◽  
Tayeb Lantri ◽  
Boucif Abbar
Keyword(s):  
Magnetic Properties ◽  
First Principle ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations

ELECTRONIC AND MAGNETIC PROPERTIES OF (Mn, C)-CODOPED GaN

2014 ◽  
Vol 28 (03) ◽  
pp. 1450017 ◽  
Author(s):  
GANG LIU ◽  
BIN HOU ◽  
RU ZHANG ◽  
GAO TAO
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Formation Energy ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
High Curie Temperature ◽  
First Principle ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Ferromagnetic Ordering

First-principle calculations have been performed to systematically investigate the electronic and magnetic properties of Mn / C -codoped GaN . The formation energy of five different configurations is studied and the ground state is demonstrated to be ferromagnetic ordering. The ferromagnetic stabilization is largely due to the strong p–d hybridization among Mn 3d, C 3d and N 2p states. Our calculations show that the GaN codoped with Mn and C has a stable FM ground state with a high Curie temperature. These results are positive to design the dilute magnetic semiconductors with codopants in spintronics applications.

Electronic and magnetic properties of Fe-doped GaN: first-principle calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Adam S. Abdalla ◽  
Muhammad Sheraz Khan ◽  
Suliman Alameen ◽  
Mohamed Hassan Eisa ◽  
Osamah Aldaghri
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Magnetic Coupling ◽  
First Principle ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Co Doped

Abstract We have systematically studied the effect of Fe co-doped on electronic and magnetic properties of wurtzite gallium nitride (GaN) based on the framework of density functional theory (DFT). It is found that GaN doped with Fe at Ga site is more stable than that at N-site. We calculate the electronic structure of pure and single Fe doped GaN within GGA and GGA + U method and find that Fe doped GaN is a magnetic semiconductor with the total magnetization of 5μ B . The magnetic coupling between Fe spins in Fe-doped GaN is an antiferromagnetic (AFM) under the super-exchange mechanism.

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