Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

• Ming Zhang ^(a1), Ekkes Brück ^(a2), Frank R. de Boer ^(a2), Guodong Liu ^(a3), Haining Hu ^(a3), Zhuhong Liu ^(a3), Yuting Cui ^(a3) and Guangheng Wu ^(a3)

Abstract

 

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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https://www.cambridge.org/core/journals/journal-of-materials-research/article/half-metallic-ferromagnetism-in-hypothetical-wurtzite-structure-chromium-chalcogenides/58DA72241D7C00E4BEA786E2B85CD798