Solid State Phenomena Vol. 323

Abstract: In this paper, we are proposing a novel method to estimate static displacements of atoms caused by size effects in fcc substitutional binary polycrystalline solid solutions. Fourier transforms of static displacements of the atoms on every considered shell were calculated using the equations that include dynamical matrix and Fourier transform of interatomic forces. Short-range order parameters on the first seven shells of Ni-14 at. % Ir alloy have been identified from X-ray diffuse scattering intensity by accounting microscopic static displacements of atoms on a particular shell. Pairwise interatomic potentials on the considered shells and critical temperature of disorder-order phase transition were calculated using values of short-range order parameters.

Abstract: We have investigated the magnetic properties of semiconducting molybdenum disulfide (MoS₂) monolayer (ML) using the plane wave self-consistent field (PWscf) method within the framework of density functional theory (DFT). The pristine semiconducting bulk MoS₂ is nonmagnetic (NM), due to the spin pairing of two electrons. We have indicated that the carrier-mediated ferromagnetism is available on the MoS₂ ML as both the hole and electron carriers. The ordinary neutral S (V_S⁰) vacancy creates the localized vacancy defect level and this level does not create the ferromagnetic (FM) state due to the spin pairing of two electrons by three Mo dangling bonds. While we have shown that the FM state is possible to create the FM state, due to the additional hole and electron carriers on the valency band and localized vacancy defect level by positively and negatively charged S (V_S¹⁺ and V_S^1- ) and positively charged Mo (V_Mo¹⁺) vacancies.