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Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

structures. These Mn 2 YZ alloys (where Y denotes 3d elements) have been thoroughly investigated. However, the electronic structure as well as half-metallicity of Heusler alloys containing 4d or 5d elements is not very clear. Recently, Abada et al. [ 22 ] have found Mn 2 ZrZ (Z = Si, Ge) alloy exhibiting half-metallicity in theory, and Endo et al. [ 23 ] have synthesized a new Heusler alloy Mn 2 RuSn, which besides Mn contained a 4d-element Ru, indicating the possibility to find new functional materials in Heusler alloys consisting of 4d elements in theory and experiment

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Effect of sintering parameters using the central composite design method, electronic structure and physical properties of yttria-partially stabilized ZrO2 commercial ceramics

experiments compared to the traditional trial and error method, providing the best combination of factors. The present paper has as its aim to explore the grain size, hardness and volumetric shrinkage of 3Y-PSZ ceramics by creating a statistical model using the CCD method. Moreover, we explained in details the electronic structure by X-ray diffraction (XRD), Rietveld refinement, clusters modeling and electron density map of 3Y-PSZ ceramics. Field emission scanning electron microscopy (FESEM) was employed to verify the sintering and growth process of 3Y-PSZ ceramics

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Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices

Abstract

The structural, electronic and optical properties of (BeTe)n/(ZnSe)m superlattices have been computationally evaluated for different configurations with m = n and m≠n using the full-potential linear muffin-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA). The ground state properties of (BeTe)n/(ZnSe)m binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω), the refractive index n(ω) and the refractivity R(ω), are calculated for radiation energies up to 35 eV.

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Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Abstract

We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

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Mössbauer spectroscopy of reduced forms of a Fe-tetraphenylporphyrine complex

. Guilard (Eds.), The porphyrin handbook (Vol. 6, pp. 231–256). San Diego: Academic Press. 4. Gurinovich, G. P., Gurinovich, I. F., Ivashin, N. V., Sinyakov, G. N., Shulga, A. M., Terekhov, S. N., Filatov, I. V., & Dziliński, K. (1988). Electronic structure of metalloporphyrin π-anions. J. Mol. Struct. , 172 , 317–343. DOI: 10.1016/0022-2860(88)87026-1. 5. Fukuzumi, S. (2003) Electron transfer chemistry of porphyrins and metalloporphyrins. In K. M. Kadish, K. M. Smith & G. Guilard (Eds.), The porphyrin handbook (Vol. 8, pp. 115–151). Amsterdam: Academic Press

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DFT study of optoelectronic spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se and Te)

tephanie L., R obert S., F eigelson and S tefano C., “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials”, Electronic structure data of selected potential scintillators . Supplemental Information for the article – Amazon AWS ACS Comb. Sci., 13 (2011), 382. [27] K ristin P ersson , Materials Data on Ba 2 CdS 3 (SG: 62), Materials Project. https://materialsproject.org/materials/mp-8885/ [28] K ristin P ersson , Materials Data on Ba 2 CdSe 3 (SG: 62), Materials Project. https

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Electronic structure, first and second order physical properties of MPS4: a theoretical study

1 Introduction Modern technological developments require more research on the physical properties of materials such as optical and mechanical properties, which are closely linked to crystalline and electronic structures of the materials. In a recent survey [ 1 ], it has been pointed out that chalcogenide materials are potential candidates for nonlinear optical applications. They possess high nonlinear optical (NLO) coefficients and large transparency domains extending in the middle-IR region above 5 µm. Furthermore, chalcogenide materials show rich

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Crystal, molecular and electronic structure of (5S,8aS)-5-methyl-4,6,7,8,8a,9-hexahydrothieno-[ 3,2-f] indolizinium iodide

Abstract

The molecules of the title compound, C11H16NS·I, crystallize as single enantiomer with two stereogenic centre, their absolute configuration were confirmed by anomalous dispersion effects in diffraction measurements on the crystals. The conformation of the pyrrolidine ring is close to that of an envelope, with the flap atom N1 displaced by 0.661 (2) A from the plane of the oder remaining four atoms. The central six-membered ring of the indolizine moiety adopt a half-chair conformation with atom C5 displaced by -0.686 (2) Å from the plane of the oder remaining five atoms. The crystal structure of the title compound is stabilized by C-H···I···H-C hydrogen interactions.

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Crystal, molecular and electronic structure of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethylhexahydro-[1,3]dioxolo[4,5-g] indolizin-7(3aH)-one

Abstract

Molecules of the title compound, C13H21NO3, crystallize as single enantiomers with four stereogenic centres, their absolute configuration were confirmed by anomalous dispersion effects determined by diffraction measurements on the crystals. Conformations of the pyrrolidine and 1,3-oxolane rings are close to that of an envelope, with the flap atoms displaced by −0.205 (1) and −0.449 (1) Å, respectively, from the plane of the other remaining four atoms. The central six-membered ring of the indolizine moiety adopts a nearly perfect boat conformation, with two atoms displaced by 0.575 (1) and 0.603 (1) Å from the plane of the other remaining four atoms. Crystal structure of the title compound is stabilized by C−H···O hydrogen interactions.

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The Aharonov-Bohm Effect and Transport Properties in Graphene Nanostructures

Abstract

In this paper we discuss interplays between the Aharonov-Bohm effect and the transport properties in mesoscopic ring structures based on graphene. The interlayer interaction leads to a change of the electronic structure of bilayer graphene ring such that the electronic energy dispersion law exhibits a gap, either by doping one of the layers or by the application of an external perpendicular electric field. Gap adjustments can be done by varying the external electric field, which provides the possibility of obtaining mesoscopic devices based on the electronic properties of bilayer graphene. This opens the way to controllable manipulations of phase-coherent mesoscopic phenomena, as well as to Aharonov-Bohm oscillations depending on the height of the potential step and on the radius of the ring. For this purpose one resorts to a tight-binding model such as used to the description of conductance.

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