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Tailoring Magnetic Doping in the Topological Insulator<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Se</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
We theoretically investigate the possibility of establishing ferromagnetism in the topological insulator Bi2Se3 via magnetic doping of 3d transition metal elements. The formation energies, charge states, band structures, and magnetic properties of doped Bi2Se3 are studied using first-principles calculations within density functional theory. Our results show that Bi substitutional sites …