First-Principles Study of the Half-Metallic Properties of (001), (110), and (111) Surfaces of RbSe in the CsCl Structure

Jolayemi, O. R.; Adetunji, B.I.; Onuorah, Ifeanyi John; Idiodi, J. O. A.

doi:10.1007/s11664-021-09076-3

Cited by 1 publication

(2 citation statements)

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“…This physically implies that the ferromagnetic phase of RbSe in the CsCl structure is found to be the most stable of all structures investigated. The compared results from the antiferromagnetic (AFM), non-magnetic (NM) and ferromagnetic (FM) of RbSe in the CsCl structure was reported by Jolayemi and collaborators [26], and the FM state remains the most stable in the CsCl phase.…”

Section: Structural Propertiesmentioning

confidence: 86%

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Half Metallic Properties of the Polymorphs of Rubidium Selenide Compound

Jolayemi,

Wabululu,

Duke

et al. 2024

IOP Conf. Ser.: Earth Environ. Sci.

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Half-metallic ferromagnets denote a specific category of compounds where one spin channel exhibits a gap at the Fermi level, contrasting with the metallic nature of the other spin channel. This distinction results in complete carrier spin polarization, reaching 100% at the Fermi level. A first-principles pseudopotential plane-wave method is utilized to examine the structural, electronic, and magnetic characteristics of RbSe across various polymorphs. Our investigation covers the RbSe compound in the CsCl (B2), NaCl (B1), ZnS (B3), NiAs (B81) and wurtzite (B4) phases. The calculations were done using the quantum ESPRESSO code within the generalized gradient approximation. The lattice parameters, bulk moduli, and their pressure derivatives agrees with prior theoretical data for cubic structures. The electronic band structures and density of states indicate the emergence of half-metallic and magnetic properties in RbSe, which stem from the existence of spin-polarized p orbitals within the Se atom. RbSe shows half-metallic behaviour in all structures studied with an integer magnetic moment of 1μB per formula unit for CsCl, NaCl, ZnS; and 2μB for NiAs and wurtzite. Results showed that most energetically stable phase of all five crystal structures studied is the CsCl-type of RbSe.

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Section: Structural Propertiesmentioning

confidence: 86%

“…The KS and RbS compounds in the CsCl structure [18], [19]. Both compounds without transition elements, are HMFs with a magnetic moment of 1𝜇 𝐵 per unit formula.…”

Section: Half-metallicity In Binary Compoundsmentioning

confidence: 99%