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

Abstract

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.

Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study*

“…Heusler alloys have attracted wide attention over the last decades because of their multi-functional properties, such as half-metallic magnetism, [1][2][3][4][5] magnetic shape memory behavior, [6][7][8][9][10][11] spin gapless semiconductor, [12][13][14][15] giant magnetocaloric effect, [16,17] thermoelectric effects, [18,19] superconductivity, [20] and so on, these properties succeed in technological applications. For example, the half-metallicity has been used in spin injectors, magnetic tunnel junctions, spin valves, and spin torque transfer-random access memories.…”

Electronic and mechanical properties of half-metallic half-Heusler compounds CoCr Z ( Z = S, Se, and Te)

“…[8,9] Heusler compounds are a remarkable group of tunable materials due to their interesting physical properties such as half-metallic (HM) character with a high potential for spintronics. [10][11][12][13] Since the HM character of half-Heusler compound NiMnSb was firstly predicted by de Groot et al in 1983, [14] the HM Heusler compounds have become a hot research topic in the field of spintronics due to their high Curie temperature and good compatibility with a lattice of two element semiconductors, which is favorable for the two epitaxial growth of HM thin films on semiconductor substrates spin electronics devices. [15][16][17] Recently, many researchers have paid attention to the CoCr-based half-Heusler compounds.…”