Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Zarkevich, Nikolai A.; Singh, Prashant; Smirnov, A. V.; Johnson, Duane D.

doi:10.1016/j.actamat.2021.117477

Cited by 13 publications

(1 citation statement)

References 82 publications

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“…Then half-metallic materials have become one of the materials that are frequently used in spintronic applications. They are quite distinctive from other materials with their 100% spin polarization properties around Fermi energy levels, since one of the spin-up or spin-down electron states cuts the Fermi energy level, the other does not [15][16][17][18][19][20]. Half-metallic properties of some half-full, quaternary Heusler alloys [21][22][23][24][25][26], diluted magnetic semiconductors [27][28][29][30], perovskite/double perovskite compounds [31,32] have been extensively studied in recent years.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

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The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

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