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Half-metallic characteristic in the new full-Heusler SrYO₂ (Y = Sc, Ti, V and Cr) ^*

DOI: 10.21883/FTT.2019.01.47383.206

Переводная версия: 10.1134/S1063783419010190

Nazemi N.¹, Ahmadian F.¹

¹Department of Physics, Shahreza Branch, Islamic Azad University, Shahreza, Iran

Email: farzad.ahmadian@gmail.com

Поступила в редакцию: 10 июля 2018 г.

Выставление онлайн: 20 декабря 2018 г.

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Half-metallic properties of SrYO₂ (Y = Sc, Ti, V, and Cr) full-Hensler compounds were studied using full-potential linearized augmented plane wave method based on density functional theory. The negative formation energies of SrYO₂ (Y = Sc, Ti, V, and Cr) alloys confirmed that they can be synthesized experimentally. Total energy calculations showed that AlCu₂Mn-type structure was the ground state structure in all compounds. In both structures, SrYO₂ (Y=Ti, V, and Cr) alloys were half-metallic ferrromagnets, while SrScO₂ was a non- magnetic metal. The origin of half-metallicity was verified for SrCrO₂. SrYO₂ (Y = Ti, V, and Cr) alloys in both structures were half-metals in a wide range of lattice constants indicating that they are quite robust against hydrostatic strains. The magnetization of SrYO₂ (Y = Ti, V, and Cr) alloys was mainly originated from the 3d electrons of Y( = Ti, V, and Cr) atoms and followed the Slater-Pauling rule: M_tot=Z_tot-12. Generally, It is expected that SrYO₂ (Y = Ti, V, and Cr) alloys are promising and interesting candidates in the future spintronic field.

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