Half-metallic ferromagnetism in full-Heusler compounds ACaX2 (A = K and Rb; X = N and O)

Umamaheswari, R.; Vijayalakshmi, D.; Yogeswari, M.; Gopalakrishnan, Kailash

doi:10.1063/1.4873012

Cited by 8 publications

(4 citation statements)

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“…The equilibrium lattice constants, bulk modulus and these first derivatives are listed in Table 1. The optimized lattice constants for the Ti 2 ZAl (Z = Co, Fe, Mn) alloys are 6.08, 6.07 and 6.16Å which well agree with the previous firstprinciples calculations 6.14Å [8], 6.00Å [22] and 6.24Å [23]. For Ti 2 ZAl (Z = Co, Fe, Mn) inverse Heusler alloys, the spin-polarized band structure and atom density of states (DOS) are presented in Figs.…”

Section: Methodsmentioning

confidence: 99%

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First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

Dahmane

Benalia

Djoudi

et al. 2015

J Supercond Nov Magn

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Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the Ti 2 ZAl (Z = Co, Fe, Mn) alloys with the CuHg 2 Ti-type structure. The optimized equilibrium lattice constants were found to be 6.08Å for Ti 2 CoAl, 6.07Å for Ti 2 FeAl and 6.16Å for Ti 2 MnAl. The Ti 2 ZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of Ti 2 ZAl (Z = Co, Fe, Mn) is 2, 1 and 0 μ B , respectively, which is in agreement with the Slater-Pauling rule M tot = Z tot − 18. The Ti 2 ZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively.

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Section: Methodsmentioning

confidence: 99%

“…Rapid development of modern material science has intensified the research interest in the field of spintronics. One of the most important materials for spintronics is half-metallic materials including half-metallic ferromagnets (HMFs) and half-metallic antiferromagnets [6].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

Dahmane

Benalia

Djoudi

et al. 2015

J Supercond Nov Magn

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“…32 Feature-rich halfmetallicity has been found in XCrZ (X ¼ Li, K, Rb, Cs; Z ¼ S, Se, Te), 33 RhFeZ (X ¼ Ge and Sn), 34,35 and CrXPb (X ¼ Sc and Ti). 36 Interestingly, Umamaheswari et al 37 have demonstrated half-metallic ferromagnetism in half-Heusler compounds containing neither transition metals nor rare earths XYZ (X ¼ Li, Na, K and Rb; Y ¼ Mg, Ca, Sr and Ba; Z ¼ B, Al and Ga), which is generated mainly by s and p electrons. Undoubtedly, the fundamental properties of half-Heusler compounds vary depending on their chemical composition.…”

Section: Introductionmentioning

confidence: 99%

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

Nguyen²,

Guerrero-Sánchez

et al. 2022

RSC Adv.

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“…Furthermore, Umamaheswari et al have predicted RbCaN 2 and RbCaO 2 to be HM materials. [32] However, the effects of the lattice parameters on the electronic structure and the surface properties of the materials were neglected in the discussion. The origin of the magnetism, especially the half-metallicity, should be explained in a more detailed way based on the electronic arrangement.…”

Section: Introductionmentioning

confidence: 99%

First principles study on d ⁰ half-metallic properties of full-Heusler compounds RbCa X ₂ ( X = C, N, and O)

Gao¹,

Wang²,

Rozale³

2015

Chinese Phys. B

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A first-principles approach is employed to study the structural, electronic, and magnetic properties of RbCaX2 (X = C, N, and O) full-Heusler compounds. It is observed that RbCaN2 and RbCaO2 are new d0 half-metals with an integer magnetic moment of 3 μB and 1 μB in their ferrimagnetic ground states, respectively, while RbCaC2 is a common metallic compound. Analysis of the density of states of these compounds indicates that the magnetic moment and furthermore, the half-metallicity primarily originate from the spin-polarization of the p-like states of N and O atoms. The half-metallic (HM) gaps of RbCaN2 and RbCaO2 are notably large; thus, the half-metallicity is robust against lattice distortion. Such materials are suitable to be grown on various semiconductor substrates. In addition, for RbCaN2 and RbCaO2, four possible terminations of the surface are also calculated.

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Half-metallic ferromagnetism in full-Heusler compounds ACaX2 (A = K and Rb; X = N and O)

Cited by 8 publications

References 0 publications

First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

First principles study on d ⁰ half-metallic properties of full-Heusler compounds RbCa X ₂ ( X = C, N, and O)

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Half-metallic ferromagnetism in full-Heusler compounds ACaX2 (A = K and Rb; X = N and O)

Cited by 8 publications

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First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

First principles study on d 0 half-metallic properties of full-Heusler compounds RbCa X 2 ( X = C, N, and O)

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First principles study on d ⁰ half-metallic properties of full-Heusler compounds RbCa X ₂ ( X = C, N, and O)