: A potential candidate for spintronic applications by ab initio calculations
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OpenAlex topics: Machine Learning in Materials Science · Heusler alloys: electronic and magnetic properties · Boron and Carbon Nanomaterials Research
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References (17)
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10. It is important to notice that FM configuration is more suitable for spintronics application than AFM one.
11. The self-consistent calculations are considered to have converged when the calculated total energy of the crystal converges to less than 1mRyd.
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13. The magnetic moment is decomposed into contributions of the atomic spheres and of the interstitial region for each atom in the structure. Then, the local magnetic moment of an element is determined by two factors: (i) the occupation of the corresponding spin-up and spin-down bands and (ii) the hybridization of the states with other occupied and unoccupied states.
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