Half-metallic ferromagnetism in transition metal pnictides and chalcogenides with wurtzite structure

2003 ◽  
Vol 68 (13) ◽  
Author(s):  
Wen-Hui Xie ◽  
Bang-Gui Liu ◽  
D. G. Pettifor
Keyword(s):  
Transition Metal ◽  
Wurtzite Structure ◽  
Half Metallic ◽  
Pnictides And Chalcogenides ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

2004 ◽  
Vol 19 (9) ◽  
pp. 2738-2741 ◽  
Author(s):  
Ming Zhang ◽  
Ekkes Brück ◽  
Frank R. de Boer ◽  
Guodong Liu ◽  
Haining Hu ◽  
...  
Keyword(s):  
Density Functional ◽  
Wurtzite Structure ◽  
First Principle ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The hypothetical wurtzite structure chromium chalcogenides were investigated through first-principle calculation within density-functional theory. All compounds are predicted to be true half-metallic ferromagnets with an integer Bohr magneton of 4 μB per unit. Their half-metallic gaps are 1.147, 0.885, and 0.247 eV at their equilibrium volumes for wurtzite-type CrM (M = S, Se, and Te), respectively. The half-metallicity can be maintained even when volumes are expanded by more than 20% for all compounds and compressed by more than 20%, 20%, and 5%, for CrS, CrSe, and CrTe, respectively.

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