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The local atomic and electronic structures around the dopants in Cr-doped (BixSb1-x)2Te3 are studied by x-ray absorption fine structure (XAFS) measurements and first-principles calculations. Both Cr and Bi are confirmed substituting Sb sites (CrSb and BiSb). The six nearest Te atoms around Cr move towards Cr and shorten the Cr-Te bond lengths to 2.76 Å and 2.77 Å for x = 0.1 and x = 0 .2 , respectively. Importantly, we reveal the hybridization between the Sb/Te p states and Cr d states by the presence of a pre-edge peak at Cr K -absorption edge, which is also supported by our ab initio calculations. These findings provide important clues to understand the mechanism of ferromagnetic order in this system with quantum anomalous Hall effect. [ABSTRACT FROM AUTHOR]

Transition-metal-doped Bi2Se3 crystals, X0.05Bi2Se3 (X=Cr, Co, Ni, and Cu), are prepared and studied by powder x-ray diffraction and extended x-ray absorption fine structure (EXAFS) measurements to get the local structures around the dopants. Cr atoms substitute Bi atoms and Co atoms may substitute Bi atoms or form Co3Se4 (C2/m) clusters. Cu is also found taking the Bi substitutional site, which differs from the reported superconductor phase of Cu-doped Bi2Se3, suggesting the dependence of site occupancy of Cu in Bi2Se3 on the process of sample growing. For Ni0.05Bi2Se3, Ni atoms form Ni3Se4 (C2/m) clusters. The nearest neighbors of X (X=Cr, Co, and Cu) are Se atoms, and the X-Se bond lengths are extracted from EXAFS as 2.50 Å for Cr-Se, 2.40 Å for Co-Se, and 2.38 Å for Cu-Se, which show the direct evidences of dramatic structural relaxations around 3d dopants. The bond information of local structures around dopants is valuable for subsequent theoretical studies, and can hardly be obtained from other techniques. [ABSTRACT FROM AUTHOR]

Electronic and topological properties of MoS2 monolayers endowed with 3d transition metal (TM) adatoms (V-Fe) are explored by using ab initio methods and k·p models. Without the consideration of the Hubbard U interaction, the V, Cr, and Fe adatoms tend to locate on the top of the Mo atoms, while the most stable site for the Mn atom is at the hollow position of the Mo-S hexagon. After the Hubbard U is applied, the most stable sites of all the systems become the top of the Mo atoms. Chern insulators without band inversion are achieved in these systems. The V and Fe adsorption systems are the best candidates to produce the topological states. The k·p model calculations indicate that these topological states are determined by the TM magnetism, the C3v crystal field from the MoS2 substrate, and the TM atomic spin-orbit coupling (SOC). The special two-meron pseudospin texture is found to contribute to the topology. The apparent difference between the Berry curvatures for the V and Fe adsorption systems is also explored. Our results widen the understanding of the Chern insulators and are helpful for the applications of the MoS2 monolayers in the future electronics and spintronics. [ABSTRACT FROM AUTHOR]