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Register a new userTheoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)
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We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using each group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atom via ab-initio calculations. Consequently, we reveal that Sr- and Ba-doped monolayer h-BN and Ca-doped monolayer h-BN with 3.5% tensile strain are energetically stable and become superconductors with Tc values of 5.83 K, 1.53 K, and 12.8 K, respectively, which are considerably higher than those of Ca-, Sr-, and Ba-doped graphene. In addition, the momentum-resolved electron-phonon coupling (EPC) constant shows that the scattering among intrinsic {pi} electrons around the {Gamma} point dominates Tc. The scattering process is mediated by the low-energy vibration of the adsorbate. Moreover, compared with graphene, the stronger adsorbate-substrate interaction and lower symmetry in h-BN are critical for enhancing EPC in doped h-BN.
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Based on first-principles calculations, we reported that external pressure can induce topological phase transition in alkaline-earth hexaborides, XB6 (X=Ca, Sr, Ba). It was revealed that XB6 is transformed from trivial semiconductors to topological node-line semimetals under moderate pressures when spin-orbit coupling (SOC) is ignored. The band inversion between B px (pz) and py orbitals at X point is responsible for the formation of node-line semimetals. Three node-line rings around X point are protected by the combination of the time-reversal and spatial inversion symmetries, and the drumhead surface bands are obtained in the interiors of the projected node-line rings. When SOC is included, tiny gaps (< 4.8 meV) open at the crossing lines, and the XB6 becomes strong topological insulators with Z2 indices (1;111). As the SOC-induced gap opening is negligible, our findings thus suggest ideal real systems for experimental exploration of the fundamental physics of topological node-line semimetals.
We discover superconductivity in alkali-earth metals doped phenanthrene. The superconducting critical temperatures emph{T}$_c$ are 5.6 K and 5.4 K for Sr$_{1.5}$phenanthrene and Ba$_{1.5}$phenanthrene, respectively. The shielding fraction of Ba$_{1.5}$phenanthrene exceeds 65%. The Raman spectra show 8 cm$^{-1}$/electron and 7 cm$^{-1}$/electron downshifts for the mode at 1441 cm$^{-1}$ due to the charge transfer to organic molecules from the dopants of Ba and Sr. Similar behavior has been observed in A$_3$phenanthrene and A$_3$C$_{60}$(A = K and Rb). The positive pressure effect in Sr$_{1.5}$phenanthrene and Ba$_{1.5}$phenanthrene together with the lower $T_c$ with larger lattice indicates unconventional superconductivity in this organic system.
In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Youngs modulus, Pughs ratio, Poissons ratio, Vickers hardness, universal anisotropy index and Peierls stress are calculated to rationalize the mechanical behavior of the aforementioned compounds. The study of electronic band structure and density of states (DOS) reveal the strong evidence of metallic behavior for all the perovskites. The analysis of bonding properties exhibits the existence of covalent, ionic and metallic bonds. The optical properties of AVO3 have been carried out and are discussed in this paper as well. The analysis of phonon property implies the dynamical stability of BaVO3 but not for SrVO3, CaVO3 and PbVO3. The values of Debye temperature and minimum thermal conductivity imply that only PbVO3 compound has potential to be used as TBC material.
New germanium-platinum compounds with the filled-skutterudite crystal structure were synthesized. The structure and composition were investigated by X-ray diffraction and microprobe analysis. Magnetic susceptibility, specific heat, and electrical resistivity measurements evidence superconductivity in LaPt4Ge12 and PrPt4Ge12 below 8.3K. The parameters of the normal and superconducting states were established. Strong coupling and a crystal electric field singlet groundstate is found for the Pr compound. Electronic structure calculations show a large density of states at the Fermi level. Similar behavior with lower T_c was observed for SrPt4Ge12 and BaPt4Ge12.
We have successfully synthesized three quasi-2D geometrically frustrated magnetic compounds (alpha-MCr_2O_4, M=Ca, Sr, Ba) using the spark-plasma-sintering technique. All these members of the alpha-MCr_2O_4 family consist of the stacking planar triangular lattices of Cr$^{3+}$ spins (${rm S}=3/2$), separated by non-magnetic alkaline earth ions. Their corresponding magnetic susceptibility, specific heat, dielectric permittivity and ferroelectric polarization are systematically investigated. A long-range magnetic ordering arises below the N{e}el temperature (around 40K) in each member of the alpha-MCr_2O_4 family, which changes to the quasi-120degree proper-screw-type helical spin structure at low temperature. A very small but confirmed spontaneous electric polarization emerges concomitantly with this magnetic ordering. The direction of electric polarization is found within the basal triangular plane. The multiferroicity in alpha-MCr_2O_4 can not be explained within the frameworks of the magnetic exchange striction or the inverse Dzyaloshinskii-Moriya interaction. The observed results are more compatible with the newly proposed Arima mechanism that is associated the d-p hybridization between the ligand and transition metal ions, modified by the spin-orbit coupling. The evolution of multiferroic properties with the increasing inter-planar spacing (as M changes from Ca to Ba) reveals the importance of interlayer interaction in this new family of frustrated magnetic systems.
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