Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: First-principle study

2017 ◽  
Vol 59 (5) ◽  
pp. 851-854 ◽  
Author(s):  
L. Kahal
Keyword(s):  
Band Gap ◽  
First Principle ◽  
Half Metallic ◽  
Zinc Blende ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

scholarly journals Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: first-principle study -=SUP=-*-=/SUP=-

2017 ◽  
Vol 59 (5) ◽  
pp. 835
Author(s):  
L. Kahal
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Ferromagnetic State ◽  
Partial Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Half Metallic ◽  
Zinc Blende ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 muB per copper when copper substitutes beryllium in BeO, where 0.58 muB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p-d coupling of O and Cu. DOI: 10.21883/FTT.2017.05.44367.337

scholarly journals First principle prediction of half-metallic ferromagnetism above room temperature in half-heusler alloys

2010 ◽  
Author(s):  
Van An Dinh ◽  
Kazunori Sato ◽  
Hiroshi Katayama-Yoshida ◽  
Marília Caldas ◽  
Nelson Studart
Keyword(s):  
Room Temperature ◽  
Heusler Alloys ◽  
First Principle ◽  
Half Metallic ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism
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