Electronic structures,magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS₂ doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (S_NN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the S_NN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS₂, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS₂ applying in spintronic, optoelectronic and electronic devices.     

Limiting Lagrangians: A primal approach

In this paper, we consider a convex program with either a finite or an infinite number of constraints and its formal Lagrangian dual. We show that either the primal program satisfies a general condition which implies there is no duality gap or that there is a nonzero vectord with the following properties: First, wheneverd is added to the objective function, where is a positive number not greater than one, the resulting program satisfies the general sufficient condition cited above for no duality gap. Second, the optimal value of this perturbed program is attained and tends to the optimal value of the original program as tends to zero. Third, the optimal solutions of the perturbed programs form a minimizing sequence of the original program. As a consequence of the above, we derive the limiting Lagrangian theory of Borwein, Duffin, and Jeroslow.The authors are indebted to an unknown referee who suggested the very short and elegant proofs of Lemma 2.3 and Theorem 2.3.This work was completed while the first author was a member of the College of Management, Georgia Institute of Technology, Atlanta, Georgia.     

Thermal stability,morphology and electronic band gap of Zn(NCN)

The thermal behavior of zinc carbodiimide Zn(NCN) was examined in the temperature range between 200 and 1100 °C in Ar atmosphere. The material starts to partially decompose at about 800 °C. Heat treatment at temperatures beyond 800 °C results in the formation of the byproducts nitrogen-containing bamboo-like multiwall carbon-nanotubes of 20–50 nm in diameter due to a partial decomposition of Zn(NCN) into dicyan (CN)₂, zinc and nitrogen gas followed by the polymerization of the former product to paracyanogen (CN)_n. At 1100 °C, the yield of the residual carbodiimide depends on the dwelling time and the initial amount of powder used for pyrolysis. One hour dwelling at 1100 °C yields ∼50% of the Zn(NCN) separated as pure material. Temperature-induced change in the band structure, namely indirect-to-direct band gap transition, is registered when compared the Zn(NCN) at room temperature with the residual material annealed at 1100 °C. The transition from indirect (E_g = 4.32 eV) to direct band gap (E_g = 4.93 eV) is due to the thermal annealing process which results in healing of crystal defects.     

Optical bistability at angular incidence in a one-dimensional photonic crystal containing single negative materials

Nonlinear wave propagation is studied theoretically in a one-dimensional photonic band gap structure containing single negative materials. It is found that Kerr nonlinearity is greatly enhanced near the lower edge of a recently explored angular gap for transverse magnetic polarized light. Consequently, optical bistability is achieved at very low values of input intensity in a periodic structure composed of only a few repeating units. The characteristics of optical bistability are affected only slightly with the variation of the incident angle and thickness ratio of the layers. The effect of losses is also found to be relatively insignificant in such a small structure.     

Ultrawide low frequency band gap of phononic crystal in nacreous composite material

The band structure of a nacreous composite material is studied by two proposed models, where an ultrawide low frequency band gap is observed. The first model (tension-shear chain model) with two phases including brick and mortar is investigated to describe the wave propagation in the nacreous composite material, and the dispersion relation is calculated by transfer matrix method and Bloch theorem. The results show that the frequency ranges of the pass bands are quite narrow, because a special tension-shear chain motion in the nacreous composite material is formed by some very slow modes. Furthermore, the second model (two-dimensional finite element model) is presented to investigate its band gap by a multi-level substructure scheme. Our findings will be of great value to the design and synthesis of vibration isolation materials in a wide and low frequency range. Finally, the transmission characteristics are calculated to verify the results.     

On Weierstrass semigroups and sets: a review with new results

In this work we present a survey of the main results in the theory of Weierstrass semigroups at several points, with special attention to the determination of bounds for the cardinality of its set of gaps. We also review results on applications to the theory of error correcting codes. We then recall a generalization of the concept of Weierstrass semigroup, which is the Weierstrass set associated to a linear system and several points. We finish by presenting new results on this Weierstrass set, including some on the cardinality of its set of gaps.      

一类单调算子的新不动点定理

利用单调迭代法、数学归纳法以及序差距的性质,在半序Banach空间中探究不具有紧性、连续性以及任何凹凸性的单调算子不动点存在以及惟一性问题,得出其新不动点定理,这些结果对相关结论进行了推广,使其适用范围更广,同时将该结论应用于求解Volterra型积分方程组问题中.     

DFT study and vibrational spectra of the phoshorus-containing G0 generation dendrimer

The Raman (10–3500 cm⁻¹) and infrared (150–3500 cm⁻¹) spectra have been recorded for tris(4-oxibenzaldehyde)thiophosphate. This compound includes structural parts of elementoorganic dendrimers: a core and terminal aldehyde groups. The structural optimization and normal mode analysis are performed for elementoorganic dendrimer on the basis of the ab initio density functional theory. It is found that the dendrimer exist in a single stable conformation with planar C₆H₄CHO fragments. Our calculations show that conformer with one trans and two gauche 4-oxibenzaldehyde groups is realized. All these observations suggest that steric congestion does not disturb the construction of dendrimers even for the highest generations, and that terminal groups are readily available for further reactions. Relying on DFT calculations a complete vibrational assignment is proposed for different parts of the studied dendrimers.     

K6In2Q6 (Q = S,Se, Te): Missing Links in the Series of Alkali Chalcogenido Ditrielates(III)

The chalcogenido indates K₆In₂Q₆ (Q = S, Se, Te) were synthesized from melts of the pure elements at a maximum temperature of 700 °C. All three potassium salts contain dinuclear units [In₂Q₆]^6– of two edge-sharing [InQ₄] tetrahedra. The sulfido and the selenido indate are isotypic and crystallize in the K₆Mn₂O₆-type structure [monoclinic, space group P2₁/c, a = 784.32(9)/809.32(3), b = 1274.58(14)/1322.37(4), c = 836.48(9)/870.53(3) pm, β = 97.900(2)/97.5877(8)°, Z = 2, R₁ = 0.0123/0.0109; for Q = S/Se]. The tellurido indate K₆In₂Te₆ crystallizes in a new orthorhombic structure type [space group Pnma, a = 1793.70(12), b = 1491.55(11), c = 837.40(6) pm, Z = 4, R₁ = 0.0157]. In this structure, the telluride anions form a hexagonal close packing, in which K⁺ cations occupy all octahedral voids; the In³⁺ ions take 1/6 (but always adjacent) tetrahedral voids. This structure-chemical relation to the h.c.p. packing, which is similarly found for most of the sodium dimetallates (e.g. Na₆Fe₂S₆), is substantiated by a full crystallographic group-subgroup tree. The crystal chemistry of the new indates is discussed and compared with that of alkali chalcogenido metallates(III) of Fe, Al and Ga containing [M₂Q₆]^6– dimers, which overall form as many as ten different structure types. DFT band structure calculations of the three title compounds exhibit bandgaps, which continuously decrease from the S to the Te compound and which are also in accordance with the pale yellow (S), bright yellow (Se) and red-brown (Te) color of the compounds. The chemical bonding in the salts and within the metallate anion is discussed on the basis of the partial DOS and a Bader analysis of the calculated electron density.     

The reduction of rotational ambiguity in soft-modeling by introducing hard models

Rotational ambiguity is a major problem in the application of soft-modeling analysis to a variety of multivariate mixture resolution problems and particularly important in the analysis of kinetic data. Soft-modeling analyses rely on constraints that restrict the concentration profiles and/or the spectral responses of all components. The main goal of this work is to demonstrate how a hard-modeling constraint on concentration profiles drastically decreases the extent of the rotational ambiguity. Therefore, in the present paper the discussion is focused on systems in which hard-modeling information is available. The results of simulated examples reveal that the utilized hard constraint decreases the rotational ambiguity in estimated concentration profile even components that do not take part in the explicit model. In addition, the rate constant of known reaction is determined in this method.