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- W2917177298 abstract "The electronic, structural, and magnetic characteristics of Cr atom substituting Ca atom in rocksalt CaS have been investigated within the formalism of (GGA + PBE) and PBE with Hubbard correction (GGA + U). Our findings point out that the ternary alloys are dynamically stable depending on the obtained results of elastic constants. For structural properties, it is clear that the lattice constants decrease and bulk modulus increases with increasing concentration of chromium impurity. Interestingly, the perceived total magnetic moments increase with the Cr concentration and reaches the maximum for Ca0.25Cr0.75S, which is mainly composed of Cr atoms. Besides, it is found from PBE and PBE + U calculations that the Cr-substituted CaS gives half-metallic ferromagnetism (HMF). Finally, the deduced results of minority-spin bands demonstrate a half-metallic ferromagnetic gap and half-metallic (HM) gap. The predicted results confirmed that Ca1-xCrxS could be considered as a promising candidate material for spintronics applications." @default.
- W2917177298 created "2019-03-02" @default.
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- W2917177298 date "2019-06-01" @default.
- W2917177298 modified "2023-09-26" @default.
- W2917177298 title "The electronic, half-metallic, and magnetic properties of Ca1-Cr S ternary alloys: Insights from the first-principle calculations" @default.
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- W2917177298 doi "https://doi.org/10.1016/j.jmgm.2019.02.004" @default.
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