Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study

The structural, electronic, and half-metallic ferromagnetic properties of ordered zinc blende Al 1−x Mn x P diluted magnetic semiconductors with concentrations (x = 0.0625, 0.125, and 0.25) are studied using firstprinciple calculations of density functional theory in order to seek out the possibility to use these materials for the spin injection in the field of spintronic applications. The electronic structures of Al 1−x Mn x P at all concentrations exhibit a half-metallic ferromagnetic behavior with 100 % magnetic spin polarization and half-metallic gap. While, the analysis of partial densities of states reveals that strong hybridization between 3p (P) and 3d (Mn) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. Also, the magnetic proprieties prove an integer total magnetization of 4 u B that confirms the half-metallic ferromagnetic feature of Al 1−x Mn x P compounds.

Section: Structural Propertiesmentioning

confidence: 99%

Theoretical Predictions of Electronic Structure and Half-Metallic Ferromagnetism in Al1−x Mn x P Diluted Magnetic Semiconductors

Boutaleb

Doumi

Sayede

et al. 2014

“…The first predicted HM material was the NiMnSb half-Heusler alloy found by de Groot et al in 1983 [2]. HM characteristics have been predicted in several materials, such as ferromagnetic metallic oxides [3][4][5], dilute magnetic semiconductors [6,7], zincblende transition-metal pnictides and chalcogenides [8][9][10][11][12], sp compounds (without transition metals) with zinc-blende and rocksalt structures such as CaC, SrN, and RbX (X = Sb, Te) [13][14][15], and Heusler alloys, e.g., Co 2 MnSi [16] and Mn 2 ZnCa [17].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoMnTiZ (Z = P, As, and Sb)

Khodami

Ahmadian

2015

The ab initio calculations based on the density functional theory (DFT) using the self-consistent fullpotential linearized augmented plane wave (FPLAPW) method were performed to study the electronic structure and magnetism of CoMnTiZ (Z = P, As, and Sb) quaternary Heusler compounds. The results showed that these compounds in the stable structure of Y I were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.60 (0.27) 0.36 (0.16), and 0.43 (0.10) eV for Z = P, As, and Sb, respectively. The characteristic of energy bands and origin of minority band gaps were also studied. The total magnetic moments of CoMnTiZ (Z = P, As, and Sb) compounds were obtained 1 μ B per formula unit, which were in agreement with Slater-Pauling rule (M tot = Z tot − 24). The CoMnTiZ (Z = P, As, and Sb) compounds maintained the HM character at ranges of 5. 43-5.91, 5.44-5.89, and 5.46-6.22Å, respectively, which makes them ideal candidates for spintronic applications.

“…Afterwards, different HM alloys were experimentally and theoretically predicted and introduced by researchers [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. Among HM materials, ferromagnets with half-Heusler and full-Heusler structures have attracted considerable interest because of their high Curie temperatures and structural similarity to semiconductors with zinc-blende structure.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Half-Metallic Ferromagnetism of the Full-Heusler Compounds RbSrX2 (X = C, N, and O)

Bagverdi

Ahmadian

2015

First-principles calculations based on density functional theory (DFT) for RbSrX 2 (X = C, N, and O) Heusler compounds were performed using the selfconsistent full-potential linearized augmented plane wave (FPLAPW) method. The results showed that the ground state of all three compounds in ferromagnetic state was the AlCu 2 Mn-type structure. The RbSrC 2 in the AlCu 2 Mntype and CuHg 2 Ti-type structures was a nonmagnetic metal, while RbSrN 2 and RbSrO 2 compounds in both structures were half-metallic ferromagnets. The calculated majority band gaps for RbSrN 2 and RbSrO 2 compounds in the AlCu 2 Mn-type (CuHg 2 Ti-type) structure were 5.3 (2.7) and 4.7 (3.4) eV, respectively. The origin of majority band gaps was also studied using the band structure calculations and density of states (DOSs). The total magnetic moment of RbSrN 2 and RbSrO 2 compounds were respectively obtained 3 and 1 μ B per formula unit at the equilibrium lattice parameter, which were in agreement with Slater-Pauling rule (M tot = 12 − Z tot ). The RbSrN 2 and RbSrO 2 compounds respectively maintained their half-metallic characteristic at lattice constants ranges of 5.71-8.82Å (5.73-8.36Å) and 5.64-8.93Å (5.13-8.05Å) for AlCu 2 Mn-type (CuHg 2 Titype) structure, indicating that the lattice distortion did not affect the half-metallic properties of the compounds, which makes them interesting materials in the spintronic field.